Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B1B95/daug-cc-pVTZ
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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 |
---|---|
1.266 | 0.113 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.098 |
Highest value | C2H2O | Oxirene | 1.478 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.128 | 1 | 2 |
CO+ | carbon monoxide cation | 1.106 | 1 | 2 |
HCO | Formyl radical | 1.168 | 1 | 3 |
HCO+ | Formyl cation | 1.098 | 1 | 3 |
H2CO- | formaldehyde anion | 1.210 | 1 | 2 |
H2CO | Formaldehyde | 1.195 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.182 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.348 | 1 | 2 |
CO2 | Carbon dioxide | 1.156 | 1 | 2 |
1.156 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.151 | 1 | 2 |
OCSe | Carbonyl selenide | 1.148 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.331 | 1 | 2 |
1.172 | 1 | 3 | ||
HCCO | ketenyl radical | 1.167 | 1 | 3 |
HCOOH | Formic acid | 1.335 | 1 | 2 |
1.193 | 1 | 3 | ||
C2H2O | Oxirene | 1.478 | 1 | 2 |
1.478 | 1 | 3 | ||
CH2CO | Ketene | 1.155 | 2 | 3 |
BH3CO | Borane carbonyl | 1.125 | 2 | 3 |
CH2FOH | fluoromethanol | 1.369 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.199 | 1 | 3 |
C2H4O | Ethylene oxide | 1.414 | 1 | 2 |
1.414 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.443 | 1 | 2 |
1.443 | 1 | 3 | ||
CH3CH2OH | Ethanol | 1.417 | 2 | 3 |
CH3OCH3 | Dimethyl ether | 1.400 | 1 | 2 |
1.400 | 1 | 3 | ||
CF2O | Carbonic difluoride | 1.167 | 1 | 2 |
C2H2O2 | Ethanedial | 1.197 | 1 | 5 |
1.197 | 2 | 6 | ||
C3H2O | Propadienal | 1.162 | 3 | 4 |
CH3NCO | methylisocyante | 1.168 | 3 | 4 |
CH2CHCHO | Acrolein | 1.203 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.346 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.406 | 1 | 3 |
CH3COCH3 | Acetone | 1.205 | 1 | 2 |
CH3CH2CHO | Propanal | 1.200 | 3 | 4 |
C3H7OH | 1-Propanol | 1.417 | 3 | 4 |
C3O2 | Carbon suboxide | 1.154 | 2 | 4 |
1.154 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.181 | 2 | 4 |
1.181 | 3 | 5 | ||
1.365 | 1 | 2 | ||
1.365 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.331 | 3 | 5 |
C4H4O | Furan | 1.350 | 1 | 2 |
1.350 | 1 | 3 | ||
C4H8O2 | Ethyl acetate | 1.339 | 2 | 3 |
1.201 | 2 | 4 | ||
1.433 | 3 | 5 | ||
C5H4O2 | furfural | 1.206 | 6 | 7 |
1.338 | 1 | 2 | ||
1.360 | 1 | 4 | ||
C6H5CHO | benzaldehyde | 1.203 | 7 | 8 |