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Related Concept Videos

IR Spectroscopy: Molecular Vibration Overview01:24

IR Spectroscopy: Molecular Vibration Overview

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When Infrared (IR) radiation passes through a covalently bonded molecule, the bonds transition from lower to higher vibrational levels. The fundamental vibrational motions that result in infrared absorption can be classified as stretching or bending vibrations.
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
6.7K
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

4.0K
A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
4.0K
Applications of IR Spectroscopy: Overview01:11

Applications of IR Spectroscopy: Overview

3.0K
The non-destructive nature and ability to provide valuable chemical information make IR spectroscopy a versatile technique with broad applications in various scientific and industrial fields. IR spectroscopy is commonly used to identify and characterize organic and inorganic compounds. It provides information about the functional groups present in a molecule and the bonding between atoms. This helps in the structural elucidation of compounds during organic synthesis, pharmaceutical research,...
3.0K
Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

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Molecules possess discrete energy levels called quantum states. Unlike atoms, which have simpler energy levels, molecules possess additional rotational and vibrational energy levels. Each energy level is separated by an energy gap, with the gaps between adjacent electronic, vibrational, and rotational levels varying significantly. The three types of energy levels in a diatomic molecule are shown in Figure 1.
5.6K
UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

3.6K
In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
3.6K
Infrared (IR) Spectroscopy: Overview01:09

Infrared (IR) Spectroscopy: Overview

7.6K
When electromagnetic radiation passes through a material, atoms or molecules transition from a lower to a higher energy state by absorbing radiation corresponding to the energy difference between the two states. The absorption of infrared (IR) radiation causes transitions between vibrational energy levels in a molecule. Therefore, IR spectroscopy is a useful analytical tool for determining the molecular structure of molecules.
Different compounds display unique properties due to their...
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Spectral Quantum Chemistry and Infrared Resonance Library for Data-Driven Molecular Spectroscopy.

Anirudh Krishnadas1, Jatin Kansal1,2, Nicholas E Charron1

  • 1Department of Distributed Algorithms and Supercomputing, Zuse Institute Berlin, Takustraße 7, Berlin, 14195, Germany.

Scientific Data
|April 18, 2026
PubMed
Summary
This summary is machine-generated.

A new library of computed infrared spectra for over 130,000 organic molecules, SQuIRL, offers high-accuracy vibrational data. This resource aids molecular identification and machine learning in computational chemistry.

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Area of Science:

  • Chemistry
  • Computational Chemistry
  • Spectroscopy

Background:

  • Infrared (IR) spectroscopy is crucial for molecular analysis.
  • Existing IR spectral databases are limited, especially for small organic molecules.
  • Accurate theoretical baselines are needed for comprehensive spectral data.

Purpose of the Study:

  • Introduce SQuIRL (Spectral Quantum Chemistry and Infrared Resonance Library), a large computed IR spectra dataset.
  • Extend the QM9 dataset by adding vibrational fingerprints.
  • Provide a foundation for data-driven vibrational spectroscopy.

Main Methods:

  • Computed IR spectra for 133,885 organic molecules.
  • Vibrational frequencies and intensities calculated with near-benchmark accuracy.
  • Dataset formatted in HDF5 with an accessible API.

Main Results:

  • Creation of the SQuIRL dataset, featuring computed IR spectra.
  • Inclusion of vibrational fingerprints alongside structural and electronic descriptors.
  • Enabling data-driven spectrum prediction and automated molecular identification.

Conclusions:

  • SQuIRL provides a high-fidelity, quantum-accurate resource for computational infrared spectroscopy.
  • The library supports AI-based spectroscopy workflows and molecular discovery.
  • Facilitates data-driven approaches in vibrational spectroscopy research.