Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Experimental > One molecule all properties |
Other names |
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peroxymethyl; methylperoxy; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/CH3O2/c1-3-2/h1H3 | WTFNSXYULBQCQV-UHFFFAOYSA-N | CO[O] |
State | Conformation |
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2A" | CS |
Property | Value | Uncertainty | units | Reference | Comment |
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Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A' | 3033 | webbook | ||||||
2 | A' | 2954 | |||||||
3 | A' | 1453 | |||||||
4 | A' | 1408 | |||||||
5 | A' | 1183 | |||||||
6 | A' | 1117 | |||||||
7 | A' | 902 | |||||||
8 | A' | 482 | |||||||
9 | A" | 3020 | |||||||
10 | A" | 1441 | |||||||
12 | A" | 170 |
A | B | C | reference | comment |
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Product of moments of inertia | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group Cs
Description | Value | unc. | Connectivity | Reference | Comment | |||
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Atom 1 | Atom 2 | Atom 3 | Atom 4 |
Atom | x (Å) | y (Å) | z (Å) |
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Bond descriptions
Bond Type | Count |
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C-O | 1 |
O-O | 1 |
H-C | 3 |
Atom 1 | Atom 2 |
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C1 | O2 |
C1 | H4 |
C1 | H5 |
C1 | H6 |
O2 | O3 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 2A" |
Electron Affinity | unc. | reference |
---|---|---|
1.161 | 0.005 | 2002Rie/Tsc:231 |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 2A" | Cs | True | Cs | 2 | 3 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 2A" | Cs | True | Cs | 2 | 3 |
squib | reference | DOI |
---|---|---|
2002Rie/Tsc:231 | JC Rienstra-Kiracofe, GS Tschumper, HF Schaefer III, S Nandi, GB Ellison "Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations" Chemical Reviews 2002, 102, 231-282 | 10.1021/cr990044u |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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