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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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Dioxygen; Molecular oxygen; Oxygen; Oxygen molecule; Oxygen-16; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/O2/c1-2 | MYMOFIZGZYHOMD-UHFFFAOYSA-N | O=O | Dioxygen |
State | Conformation |
---|---|
3Σg | D*H |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
0.00 | 0.00 | kJ mol-1 | CODATA | |
Hfg(0K) ![]() |
0.00 | 0.00 | kJ mol-1 | CODATA | |
Entropy (298.15K) ![]() |
205.15 | 0.00 | J K-1 mol-1 | CODATA | |
Integrated Heat Capacity (0 to 298.15K) ![]() |
8.68 | 0.00 | kJ mol-1 | CODATA | |
Heat Capacity (298.15K) ![]() |
29.38 | J K-1 mol-1 | Gurvich |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | Σg | 1556 | 1580 | 1979HUB/HER |
ωe | ωexe | ωeye | Be | αe | ZPE | reference |
---|---|---|---|---|---|---|
1580.161 | 11.95127 | 0.0458489 | 1.44562 | 0.0159305 | 787.3797 | 2007Iri:389 |
A | B | C | reference | comment |
---|---|---|---|---|
1.43768 | 1979HUB/HER |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
11.72561 | amu Å2 | 1.947113E-39 | gm cm2 |
Point Group D∞h
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rOO | 1.208 | 1 | 2 | 1979HUB/HER | re |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.0000 | 0.0000 | 0.0000 |
O2 | 0.0000 | 0.0000 | 1.2075 |
O1 | O2 | |
---|---|---|
O1 | 1.2075 | |
O2 | 1.2075 |
Bond descriptions
Bond Type | Count |
---|---|
O=O | 1 |
Atom 1 | Atom 2 |
---|---|
O1 | O2 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 3 | 1979HUB/HER | 3Σg |
7918.1 | 2 | 1979HUB/HER | 1Δg |
13195.1 | 1 | 1979HUB/HER | 1Σg+ |
33057.3 | 1 | 1979HUB/HER | 1Σu- |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
12.070 | 0.000 | 12.300 | webbook |
Electron Affinity | unc. | reference |
---|---|---|
0.451 | 0.007 | webbook |
Proton Affinity | unc. | Product | reference | comment |
---|---|---|---|---|
421.0 | HO2+ | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||