Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/aug-cc-pVQZ
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.228 | 0.117 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.076 |
Highest value | C2H4O+ | ethylene oxide cation | 1.492 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.108 | 1 | 2 |
CO+ | carbon monoxide cation | 1.077 | 1 | 2 |
HCO- | formyl anion | 1.209 | 1 | 3 |
HCO | Formyl radical | 1.148 | 1 | 3 |
HCO+ | Formyl cation | 1.076 | 1 | 3 |
H2CO- | formaldehyde anion | 1.181 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.204 | 1 | 2 |
CH3O+ | Methoxy cation | 1.432 | 1 | 2 |
CH2OH | Hydroxymethyl radical | 1.352 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.398 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.474 | 1 | 2 |
CO2- | Carbon dioxide anion | 1.208 | 1 | 2 |
1.208 | 1 | 3 | ||
CO2+ | Carbon dioxide cation | 1.244 | 1 | 2 |
1.088 | 1 | 3 | ||
CCO | Dicarbon monoxide | 1.127 | 2 | 3 |
NCO | isocyanato radical | 1.132 | 2 | 3 |
OCS+ | Carbonyl sulfide cation | 1.090 | 1 | 2 |
FCO | Carbonyl fluoride | 1.142 | 2 | 3 |
ClCO | carbonyl monochloride | 1.128 | 2 | 3 |
HOCO | Hydrocarboxyl radical | 1.311 | 1 | 2 |
1.151 | 1 | 3 | ||
HCOO | formate neutral radical | 1.170 | 1 | 3 |
1.319 | 1 | 4 | ||
HCCO | ketenyl radical | 1.132 | 1 | 3 |
HFCO+ | formyl fluoride cation | 1.236 | 1 | 2 |
COHCl | Formyl chloride | 1.157 | 1 | 2 |
COHBr | Formyl bromide | 1.154 | 1 | 2 |
CH2CHO | Vinyloxy radical | 1.187 | 1 | 4 |
CH3CHO+ | acetaldehyde cation | 1.216 | 1 | 3 |
C2H4O+ | ethylene oxide cation | 1.492 | 1 | 2 |
1.492 | 1 | 3 | ||
CH3CH2O | Ethoxy radical | 1.382 | 2 | 3 |
CH3CHOH | 1-hydroxy-ethyl radical | 1.361 | 1 | 3 |
CF2O+ | Carbonic difluoride cation | 1.254 | 1 | 2 |
COFCl | Carbonic chloride fluoride | 1.150 | 1 | 2 |
COBr2 | Carbonic dibromide | 1.147 | 1 | 2 |
C2H2O2 | Ethanedial | 1.176 | 1 | 5 |
1.176 | 2 | 6 | ||
CH3COCH2 | Acetonyl radical | 1.191 | 1 | 2 |
C6H12O2 | Methyl pivalate | 1.322 | 3 | 6 |
1.183 | 3 | 7 | ||
1.412 | 6 | 8 |