Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP3/daug-cc-pVTZ
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 |
---|---|
1.255 | 0.115 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO+ | carbon monoxide cation | 1.089 |
Highest value | C2H2O | Oxirene | 1.485 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.122 | 1 | 2 |
CO | Carbon monoxide | 1.122 | 1 | 2 |
CO+ | carbon monoxide cation | 1.089 | 1 | 2 |
H2CO- | formaldehyde anion | 1.201 | 1 | 2 |
H2CO | Formaldehyde | 1.200 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.198 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.408 | 1 | 2 |
CO2 | Carbon dioxide | 1.154 | 1 | 2 |
1.154 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.147 | 1 | 2 |
OCSe | Carbonyl selenide | 1.143 | 1 | 2 |
HCCO | ketenyl radical | 1.158 | 1 | 3 |
HCOOH | Formic acid | 1.345 | 1 | 2 |
1.187 | 1 | 3 | ||
C2H2O | Oxirene | 1.485 | 1 | 2 |
1.485 | 1 | 3 | ||
CH2CO | Ketene | 1.154 | 2 | 3 |
CH2FOH | fluoromethanol | 1.376 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.202 | 1 | 3 |
C2H4O | Ethylene oxide | 1.421 | 1 | 2 |
1.421 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.281 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.267 | 1 | 2 |
C3H2O | Propadienal | 1.159 | 3 | 4 |
CH3NCO | methylisocyante | 1.166 | 3 | 4 |
C3O2 | Carbon suboxide | 1.150 | 2 | 4 |
1.150 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.182 | 2 | 4 |
1.182 | 3 | 5 | ||
1.364 | 1 | 2 | ||
1.364 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.339 | 3 | 5 |
C3H2O3 | vinylene carbonate | 1.181 | 1 | 2 |
1.357 | 1 | 3 | ||
1.357 | 1 | 4 | ||
1.379 | 3 | 5 | ||
1.379 | 4 | 6 |