Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)=FULL/daug-cc-pVTZ
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.248 | 0.117 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.109 |
Highest value | C2H2O | Oxirene | 1.495 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.132 | 1 | 2 |
CO | Carbon monoxide | 1.131 | 1 | 2 |
CO+ | carbon monoxide cation | 1.115 | 1 | 2 |
HCO | Formyl radical | 1.178 | 1 | 3 |
HCO+ | Formyl cation | 1.109 | 1 | 3 |
H2CO | Formaldehyde | 1.207 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.195 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.378 | 1 | 2 |
CO2 | Carbon dioxide | 1.163 | 1 | 2 |
1.163 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.157 | 1 | 2 |
OCSe | Carbonyl selenide | 1.154 | 1 | 2 |
HCCO | ketenyl radical | 1.170 | 1 | 3 |
HCOOH | Formic acid | 1.350 | 1 | 2 |
1.193 | 1 | 3 | ||
C2H2O | Oxirene | 1.495 | 1 | 2 |
1.495 | 1 | 3 | ||
CH2CO | Ketene | 1.162 | 2 | 3 |
BH3CO | Borane carbonyl | 1.129 | 2 | 3 |
CH2FOH | fluoromethanol | 1.377 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.209 | 1 | 3 |
C2H4O | Ethylene oxide | 1.429 | 1 | 2 |
1.429 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.476 | 1 | 2 |
1.476 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.285 | 1 | 2 |
CF2O | Carbonic difluoride | 1.172 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.266 | 1 | 2 |
C2H2O2 | Ethanedial | 1.207 | 1 | 5 |
1.207 | 2 | 6 | ||
C3H2O | Propadienal | 1.168 | 3 | 4 |
CH3NCO | methylisocyante | 1.175 | 3 | 4 |
CH2CHCHO | Acrolein | 1.212 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.352 | 1 | 4 |
CH3CH2CHO | Propanal | 1.209 | 3 | 4 |
C3O2 | Carbon suboxide | 1.161 | 2 | 4 |
1.161 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.188 | 2 | 4 |
1.188 | 3 | 5 | ||
1.372 | 1 | 2 | ||
1.372 | 1 | 3 |