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 |
CBS-Q
25 | |||||||||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.00 | 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 |
---|---|
1.226 | 0.102 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.032 |
Highest value | CNOH3 | 1,2-oxaziridine | 1.455 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.241 | 1 | 2 |
NO | Nitric oxide | 1.122 | 1 | 2 |
NO+ | nitric oxide cation | 1.032 | 1 | 2 |
HNO | Nitrosyl hydride | 1.168 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.097 | 2 | 3 |
NOH | Hydroxyimidogen | 1.315 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.155 | 1 | 2 |
H2NO | nitroxide | 1.258 | 1 | 2 |
NH2OH | hydroxylamine | 1.397 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.267 | 1 | 2 |
NH3O | Ammonia Oxide | 1.367 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.368 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.443 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.287 | 2 | 3 |
N2O | Nitrous oxide | 1.170 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.157 | 1 | 2 |
1.157 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.083 | 1 | 2 |
1.083 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.165 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.120 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.101 | 2 | 3 |
BrNO | Nitrosyl bromide | 1.103 | 1 | 3 |
HCNO | fulminic acid | 1.193 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.266 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.120 | 2 | 3 |
NH2NO | Nitrosamide | 1.177 | 1 | 2 |
CH2NOH | formaldoxime | 1.365 | 2 | 3 |
CH3NO | nitrosomethane | 1.170 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.455 | 2 | 3 |
NO3- | nitrate anion | 1.221 | 1 | 2 |
1.221 | 1 | 3 | ||
1.221 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.103 | 1 | 2 |
1.265 | 1 | 3 | ||
1.265 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.157 | 1 | 3 |
1.157 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.128 | 3 | 4 |
1.376 | 2 | 3 | ||
ClONO | chlorine nitrite | 1.133 | 3 | 4 |
1.365 | 2 | 3 | ||
BrONO | Bromine nitrite | 1.137 | 3 | 4 |
1.377 | 2 | 3 | ||
HNO3 | Nitric acid | 1.332 | 1 | 2 |
1.181 | 1 | 3 | ||
1.165 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.137 | 1 | 2 |
1.273 | 1 | 3 | ||
1.273 | 1 | 4 | ||
NH2NO2 | nitramide | 1.185 | 2 | 3 |
1.185 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.185 | 2 | 6 |
1.185 | 2 | 7 | ||
ONONO | Nitrosyl nitrite | 1.128 | 2 | 4 |
1.128 | 3 | 5 | ||
1.415 | 1 | 2 | ||
1.415 | 1 | 3 | ||
ClONO2 | Chlorine nitrate | 1.166 | 3 | 4 |
1.166 | 3 | 5 | ||
1.370 | 2 | 3 | ||
BrONO2 | Bromine nitrate | 1.167 | 3 | 4 |
1.170 | 3 | 5 | ||
1.356 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.369 | 1 | 2 |
1.166 | 1 | 4 | ||
1.169 | 1 | 5 | ||
C2H2N2O | Furazan | 1.326 | 1 | 2 |
1.326 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.355 | 4 | 5 |
C2H5NO3 | Nitric acid, ethyl ester | 1.325 | 1 | 2 |
1.171 | 1 | 3 | ||
1.181 | 1 | 4 | ||
C3H7ONO | Propyl nitrite | 1.146 | 5 | 6 |
1.335 | 4 | 5 | ||
C6H5NO | nitrosobenzene | 1.174 | 7 | 8 |