Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/cc-pVDZ
18 | ||||||||||||||||||||||||||||||||||||||||
16 | ||||||||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||||||||
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 | 1.60 | 1.65 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.290 | 0.136 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.099 |
Highest value | FONO | Nitrosyl hypofluorite | 1.625 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO | Nitric oxide | 1.145 | 1 | 2 |
NO+ | nitric oxide cation | 1.099 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.107 | 2 | 3 |
NOH | Hydroxyimidogen | 1.338 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.181 | 1 | 2 |
H2NO | nitroxide | 1.276 | 1 | 2 |
NH2OH | hydroxylamine | 1.453 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.295 | 1 | 2 |
NH3O | Ammonia Oxide | 1.359 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.407 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.536 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.317 | 2 | 3 |
N2O | Nitrous oxide | 1.199 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.222 | 1 | 2 |
1.222 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.169 | 1 | 2 |
1.169 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.223 | 1 | 3 |
HCNO | fulminic acid | 1.207 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.277 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.168 | 2 | 3 |
NH2NO | Nitrosamide | 1.229 | 1 | 2 |
CH2NOH | formaldoxime | 1.406 | 2 | 3 |
CH3NO | nitrosomethane | 1.226 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.523 | 2 | 3 |
NO3- | nitrate anion | 1.271 | 1 | 2 |
1.271 | 1 | 3 | ||
1.271 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.158 | 1 | 2 |
1.339 | 1 | 3 | ||
1.339 | 1 | 4 | ||
ONNO | NO dimer | 1.185 | 1 | 3 |
1.185 | 2 | 4 | ||
FNO2 | Nitryl fluoride | 1.196 | 1 | 3 |
1.196 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.163 | 3 | 4 |
1.625 | 2 | 3 | ||
ClONO | chlorine nitrite | 1.170 | 3 | 4 |
1.559 | 2 | 3 | ||
NH2NO2 | nitramide | 1.230 | 2 | 3 |
1.230 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.237 | 2 | 6 |
1.237 | 2 | 7 | ||
CH3CHNOH | Acetaldoxime | 1.415 | 3 | 4 |
ONONO | Nitrosyl nitrite | 1.176 | 2 | 4 |
1.176 | 3 | 5 | ||
1.545 | 1 | 2 | ||
1.545 | 1 | 3 | ||
BrONO2 | Bromine nitrate | 1.207 | 3 | 4 |
1.204 | 3 | 5 | ||
1.583 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.598 | 1 | 2 |
1.207 | 1 | 4 | ||
1.206 | 1 | 5 | ||
C2H2N2O | Furazan | 1.383 | 1 | 2 |
1.383 | 1 | 3 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.444 | 1 | 2 |
1.215 | 1 | 3 | ||
1.222 | 1 | 4 |