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/aug-cc-pVDZ
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.298 | 0.140 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.102 |
Highest value | FONO | Nitrosyl hypofluorite | 1.686 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO | Nitric oxide | 1.147 | 1 | 2 |
NO+ | nitric oxide cation | 1.102 | 1 | 2 |
NOH | Hydroxyimidogen | 1.348 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.184 | 1 | 2 |
H2NO | nitroxide | 1.280 | 1 | 2 |
NH2OH | hydroxylamine | 1.465 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.303 | 1 | 2 |
NH3O | Ammonia Oxide | 1.381 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.417 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.514 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.322 | 2 | 3 |
N2O | Nitrous oxide | 1.205 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.226 | 1 | 2 |
1.226 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.170 | 1 | 2 |
1.170 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.231 | 1 | 3 |
HCNO | fulminic acid | 1.217 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.282 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.170 | 2 | 3 |
NH2NO | Nitrosamide | 1.241 | 1 | 2 |
CH2NOH | formaldoxime | 1.425 | 2 | 3 |
CH3NO | nitrosomethane | 1.233 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.545 | 2 | 3 |
NO3- | nitrate anion | 1.278 | 1 | 2 |
1.278 | 1 | 3 | ||
1.278 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.162 | 1 | 2 |
1.345 | 1 | 3 | ||
1.345 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.197 | 1 | 3 |
1.197 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.161 | 3 | 4 |
1.686 | 2 | 3 | ||
NH2NO2 | nitramide | 1.237 | 2 | 3 |
1.237 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.245 | 2 | 6 |
1.245 | 2 | 7 | ||
CH3CHNOH | Acetaldoxime | 1.433 | 3 | 4 |
ONONO | Nitrosyl nitrite | 1.176 | 2 | 4 |
1.176 | 3 | 5 | ||
1.577 | 1 | 2 | ||
1.577 | 1 | 3 | ||
BrONO2 | Bromine nitrate | 1.211 | 3 | 4 |
1.208 | 3 | 5 | ||
1.595 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.599 | 1 | 2 |
1.212 | 1 | 4 | ||
1.209 | 1 | 5 | ||
C6H5NO | nitrosobenzene | 1.243 | 7 | 8 |