Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCD/daug-cc-pVTZ
14 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.240 | 0.114 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO+ | carbon monoxide cation | 1.091 |
Highest value | C2H2O | Oxirene | 1.486 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.126 | 1 | 2 |
CO | Carbon monoxide | 1.126 | 1 | 2 |
CO+ | carbon monoxide cation | 1.091 | 1 | 2 |
HCO | Formyl radical | 1.171 | 1 | 3 |
HCO+ | Formyl cation | 1.102 | 1 | 3 |
H2CO | Formaldehyde | 1.202 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.199 | 1 | 2 |
CO2 | Carbon dioxide | 1.157 | 1 | 2 |
1.157 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.150 | 1 | 2 |
OCSe | Carbonyl selenide | 1.146 | 1 | 2 |
HCCO | ketenyl radical | 1.159 | 1 | 3 |
HCOOH | Formic acid | 1.347 | 1 | 2 |
1.189 | 1 | 3 | ||
C2H2O | Oxirene | 1.486 | 1 | 2 |
1.486 | 1 | 3 | ||
CH2CO | Ketene | 1.157 | 2 | 3 |
BH3CO | Borane carbonyl | 1.123 | 2 | 3 |
CH2FOH | fluoromethanol | 1.377 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.204 | 1 | 3 |
C2H4O | Ethylene oxide | 1.423 | 1 | 2 |
1.423 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.283 | 1 | 2 |
CF2O | Carbonic difluoride | 1.168 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.267 | 1 | 2 |
C2H2O2 | Ethanedial | 1.202 | 1 | 5 |
1.202 | 2 | 6 | ||
C3H2O | Propadienal | 1.162 | 3 | 4 |
CH3NCO | methylisocyante | 1.169 | 3 | 4 |
CH2CHCHO | Acrolein | 1.206 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.413 | 1 | 3 |
C3O2 | Carbon suboxide | 1.154 | 2 | 4 |
1.154 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.340 | 3 | 5 |
C3H2O3 | vinylene carbonate | 1.183 | 1 | 2 |
1.359 | 1 | 3 | ||
1.359 | 1 | 4 | ||
1.380 | 3 | 5 | ||
1.380 | 4 | 6 |