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)/cc-pVDZ
35 | |||||||||||||||||||||||||||||||||||||
30 | |||||||||||||||||||||||||||||||||||||
25 | |||||||||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.05 | 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 |
---|---|
1.275 | 0.118 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.080 |
Highest value | NH2OH2+ | protonated hydroxylamine | 1.539 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO | Nitric oxide | 1.168 | 1 | 2 |
NO+ | nitric oxide cation | 1.080 | 1 | 2 |
HNO | Nitrosyl hydride | 1.220 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.140 | 2 | 3 |
NOH | Hydroxyimidogen | 1.341 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.194 | 1 | 2 |
H2NO | nitroxide | 1.284 | 1 | 2 |
NH2OH | hydroxylamine | 1.454 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.302 | 1 | 2 |
NH3O | Ammonia Oxide | 1.361 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.408 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.539 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.324 | 2 | 3 |
N2O | Nitrous oxide | 1.197 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.276 | 1 | 2 |
1.276 | 1 | 3 | ||
NO2 | Nitrogen dioxide | 1.209 | 1 | 2 |
1.209 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.136 | 1 | 2 |
1.136 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.197 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.151 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.148 | 2 | 3 |
BrNO | Nitrosyl bromide | 1.149 | 1 | 3 |
HCNO | fulminic acid | 1.206 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.286 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.149 | 2 | 3 |
NH2NO | Nitrosamide | 1.220 | 1 | 2 |
CH2NOH | formaldoxime | 1.407 | 2 | 3 |
CH3NO | nitrosomethane | 1.219 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.517 | 2 | 3 |
NO3- | nitrate anion | 1.264 | 1 | 2 |
1.264 | 1 | 3 | ||
1.264 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.150 | 1 | 2 |
1.334 | 1 | 3 | ||
1.334 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.191 | 1 | 3 |
1.191 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.167 | 3 | 4 |
1.495 | 2 | 3 | ||
ClONO | chlorine nitrite | 1.177 | 3 | 4 |
1.431 | 2 | 3 | ||
BrONO | Bromine nitrite | 1.168 | 3 | 4 |
1.524 | 2 | 3 | ||
HNO3 | Nitric acid | 1.417 | 1 | 2 |
1.218 | 1 | 3 | ||
1.204 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.180 | 1 | 2 |
1.322 | 1 | 3 | ||
1.322 | 1 | 4 | ||
NH2NO2 | nitramide | 1.223 | 2 | 3 |
1.223 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.230 | 2 | 6 |
1.230 | 2 | 7 | ||
C2H3NO | Nitrosoethylene | 1.229 | 3 | 4 |
CH3CHNOH | Acetaldoxime | 1.415 | 3 | 4 |
ONONO | Nitrosyl nitrite | 1.173 | 2 | 4 |
1.173 | 3 | 5 | ||
1.508 | 1 | 2 | ||
1.508 | 1 | 3 | ||
ClONO2 | Chlorine nitrate | 1.198 | 3 | 4 |
1.201 | 3 | 5 | ||
1.521 | 2 | 3 | ||
BrONO2 | Bromine nitrate | 1.203 | 3 | 4 |
1.202 | 3 | 5 | ||
1.496 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.525 | 1 | 2 |
1.201 | 1 | 4 | ||
1.201 | 1 | 5 | ||
C2H2N2O | Furazan | 1.380 | 1 | 2 |
1.380 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.404 | 4 | 5 |
N2O4 | Dinitrogen tetroxide | 1.201 | 1 | 3 |
1.201 | 1 | 4 | ||
1.201 | 2 | 5 | ||
1.201 | 2 | 6 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.427 | 1 | 2 |
1.207 | 1 | 3 | ||
1.217 | 1 | 4 | ||
C3H7ONO | Propyl nitrite | 1.184 | 5 | 6 |
1.444 | 4 | 5 | ||
C6H5NO | nitrosobenzene | 1.225 | 7 | 8 |