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/cc-pVQZ
7 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.208 | 0.102 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.097 |
Highest value | CH3OO+ | methylperoxy cation | 1.490 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO- | carbon monoxide anion | 1.211 | 1 | 2 |
CO | Carbon monoxide | 1.121 | 1 | 2 |
CO+ | carbon monoxide cation | 1.104 | 1 | 2 |
HCO- | formyl anion | 1.223 | 1 | 3 |
HCO+ | Formyl cation | 1.097 | 1 | 3 |
H2CO | Formaldehyde | 1.193 | 1 | 2 |
CO2 | Carbon dioxide | 1.154 | 1 | 2 |
1.154 | 1 | 3 | ||
CO2+ | Carbon dioxide cation | 1.165 | 1 | 2 |
1.165 | 1 | 3 | ||
OCS+ | Carbonyl sulfide cation | 1.124 | 1 | 2 |
HOCO+ | Hydrocarboxyl cation | 1.213 | 1 | 2 |
1.117 | 1 | 3 | ||
HCOO | formate neutral radical | 1.199 | 1 | 3 |
1.229 | 1 | 4 | ||
CH3OO+ | methylperoxy cation | 1.490 | 1 | 2 |
CH3CO+ | acetyl cation | 1.109 | 2 | 3 |
C6H12O2 | Hexanoic acid | 1.345 | 6 | 7 |
1.198 | 6 | 8 | ||
C6H12O2 | Methyl pivalate | 1.340 | 3 | 6 |
1.200 | 3 | 7 | ||
1.422 | 6 | 8 |