Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
QCISD(T)=FULL/daug-cc-pVDZ
18 | ||||||||||||||||||||||||||||||||||
16 | ||||||||||||||||||||||||||||||||||
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 | 1.60 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.260 | 0.112 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.123 |
Highest value | C2H2O | Oxirene | 1.524 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO | Carbon monoxide | 1.147 | 1 | 2 |
HCO | Formyl radical | 1.194 | 1 | 3 |
HCO+ | Formyl cation | 1.123 | 1 | 3 |
H2CO | Formaldehyde | 1.222 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.211 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.400 | 1 | 2 |
CO2 | Carbon dioxide | 1.177 | 1 | 2 |
1.177 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.174 | 1 | 2 |
OCSe | Carbonyl selenide | 1.172 | 1 | 2 |
HCCO | ketenyl radical | 1.185 | 1 | 3 |
HCOOH | Formic acid | 1.368 | 1 | 2 |
1.207 | 1 | 3 | ||
C2H2O | Oxirene | 1.524 | 1 | 2 |
1.524 | 1 | 3 | ||
CH2CO | Ketene | 1.178 | 2 | 3 |
BH3CO | Borane carbonyl | 1.144 | 2 | 3 |
CH2FOH | fluoromethanol | 1.391 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.224 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.215 | 1 | 3 |
C2H4O | Ethylene oxide | 1.452 | 1 | 2 |
1.452 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.301 | 1 | 2 |
CF2O | Carbonic difluoride | 1.185 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.280 | 1 | 2 |
C3H2O | Propadienal | 1.181 | 3 | 4 |
CH3NCO | methylisocyante | 1.188 | 3 | 4 |
CH2CHCHO | Acrolein | 1.227 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.370 | 1 | 4 |
CH3CH2CHO | Propanal | 1.224 | 3 | 4 |
C3O2 | Carbon suboxide | 1.178 | 2 | 4 |
1.178 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.203 | 2 | 4 |
1.203 | 3 | 5 | ||
1.391 | 1 | 2 | ||
1.391 | 1 | 3 |