Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)/6-31G*
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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 |
---|---|
1.279 | 0.112 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.089 |
Highest value | NH2OH2+ | protonated hydroxylamine | 1.545 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO | Nitric oxide | 1.176 | 1 | 2 |
NO+ | nitric oxide cation | 1.089 | 1 | 2 |
HNO | Nitrosyl hydride | 1.230 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.149 | 2 | 3 |
NOH | Hydroxyimidogen | 1.349 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.202 | 1 | 2 |
H2NO | nitroxide | 1.295 | 1 | 2 |
NH2OH | hydroxylamine | 1.461 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.312 | 1 | 2 |
NH3O | Ammonia Oxide | 1.380 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.421 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.545 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.335 | 2 | 3 |
N2O | Nitrous oxide | 1.207 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.283 | 1 | 2 |
1.283 | 1 | 3 | ||
NO2 | Nitrogen dioxide | 1.218 | 1 | 2 |
1.218 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.145 | 1 | 2 |
1.145 | 1 | 3 | ||
CNO- | fulminate | 1.290 | 1 | 3 |
SNO | Nitrogen oxide sulfide | 1.210 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.163 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.161 | 2 | 3 |
BrNO | Nitrosyl bromide | 1.161 | 1 | 3 |
HCNO | fulminic acid | 1.220 | 1 | 2 |
HNO2 | Nitrous acid | 1.205 | 3 | 4 |
1.403 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.294 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.159 | 2 | 3 |
NH2NO | Nitrosamide | 1.232 | 1 | 2 |
CH2NOH | formaldoxime | 1.419 | 2 | 3 |
CH3NO | nitrosomethane | 1.229 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.520 | 2 | 3 |
NO3- | nitrate anion | 1.272 | 1 | 2 |
1.272 | 1 | 3 | ||
1.272 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.159 | 1 | 2 |
1.344 | 1 | 3 | ||
1.344 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.201 | 1 | 3 |
1.201 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.179 | 3 | 4 |
1.480 | 2 | 3 | ||
ClONO | chlorine nitrite | 1.185 | 3 | 4 |
1.448 | 2 | 3 | ||
BrONO | Bromine nitrite | 1.180 | 3 | 4 |
1.511 | 2 | 3 | ||
HNO3 | Nitric acid | 1.417 | 1 | 2 |
1.228 | 1 | 3 | ||
1.213 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.189 | 1 | 2 |
1.328 | 1 | 3 | ||
1.328 | 1 | 4 | ||
NH2NO2 | nitramide | 1.233 | 2 | 3 |
1.233 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.239 | 2 | 6 |
1.239 | 2 | 7 | ||
C2H3NO | Nitrosoethylene | 1.240 | 3 | 4 |
N2O3 | Dinitrogen trioxide | 1.165 | 1 | 3 |
1.221 | 2 | 4 | ||
1.220 | 2 | 5 | ||
ONONO | Nitrosyl nitrite | 1.183 | 2 | 4 |
1.183 | 3 | 5 | ||
1.503 | 1 | 2 | ||
1.503 | 1 | 3 | ||
ClONO2 | Chlorine nitrate | 1.208 | 3 | 4 |
1.210 | 3 | 5 | ||
1.509 | 2 | 3 | ||
BrONO2 | Bromine nitrate | 1.212 | 3 | 4 |
1.211 | 3 | 5 | ||
1.489 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.513 | 1 | 2 |
1.211 | 1 | 4 | ||
1.210 | 1 | 5 | ||
C2H2N2O | Furazan | 1.388 | 1 | 2 |
1.388 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.412 | 4 | 5 |
N2O4 | Dinitrogen tetroxide | 1.210 | 1 | 3 |
1.210 | 1 | 4 | ||
1.210 | 2 | 5 | ||
1.210 | 2 | 6 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.420 | 1 | 2 |
1.218 | 1 | 3 | ||
1.226 | 1 | 4 | ||
C3H7ONO | Propyl nitrite | 1.196 | 5 | 6 |
1.433 | 4 | 5 | ||
C6H5NO | nitrosobenzene | 1.237 | 7 | 8 |