Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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SVWN/TZVP
60 | |||||||||||||||||||||||||||||||
50 | |||||||||||||||||||||||||||||||
40 | |||||||||||||||||||||||||||||||
30 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.269 | 0.199 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.063 |
Highest value | C3H7ONO | Propyl nitrite | 2.402 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.263 | 1 | 2 |
NO | Nitric oxide | 1.143 | 1 | 2 |
NO+ | nitric oxide cation | 1.063 | 1 | 2 |
HNO- | Nitrosyl hydride anion | 1.314 | 2 | 3 |
HNO | Nitrosyl hydride | 1.195 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.123 | 2 | 3 |
NH2OH | hydroxylamine | 1.421 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.289 | 2 | 3 |
N2O | Nitrous oxide | 1.176 | 2 | 3 |
N2O+ | Nitrous oxide cation | 1.167 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.256 | 1 | 2 |
1.256 | 1 | 3 | ||
NO2 | Nitrogen dioxide | 1.191 | 1 | 2 |
1.191 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.119 | 1 | 2 |
1.119 | 1 | 3 | ||
CNO- | fulminate | 1.244 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.132 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.135 | 2 | 3 |
BrNO | Nitrosyl bromide | 1.136 | 1 | 3 |
HCNO | fulminic acid | 1.193 | 1 | 2 |
HNO2 | Nitrous acid | 1.165 | 3 | 4 |
1.425 | 2 | 3 | ||
HNO2+ | nitrous acid cation | 1.141 | 3 | 4 |
1.276 | 2 | 3 | ||
CH2NOH | formaldoxime | 1.375 | 2 | 3 |
NO3 | Nitrogen trioxide | 1.231 | 1 | 2 |
1.231 | 1 | 3 | ||
1.231 | 1 | 4 | ||
ClNO2 | Nitryl chloride | 1.183 | 2 | 3 |
1.183 | 2 | 4 | ||
BrONO | Bromine nitrite | 1.156 | 3 | 4 |
1.482 | 2 | 3 | ||
HNO3 | Nitric acid | 1.412 | 1 | 2 |
1.206 | 1 | 3 | ||
1.190 | 1 | 4 | ||
CH3NO2 | Methane, nitro- | 1.217 | 2 | 6 |
1.217 | 2 | 7 | ||
CH3ONO | Methyl nitrite | 1.178 | 6 | 7 |
1.403 | 2 | 6 | ||
CH3CHNOH | Acetaldoxime | 1.386 | 3 | 4 |
N2O3 | Dinitrogen trioxide | 1.137 | 1 | 3 |
1.196 | 2 | 4 | ||
1.195 | 2 | 5 | ||
FNO3 | Fluorine nitrate | 1.515 | 1 | 2 |
1.178 | 1 | 3 | ||
1.186 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.150 | 1 | 2 |
BrONO2 | Bromine nitrate | 1.189 | 3 | 4 |
1.187 | 3 | 5 | ||
1.494 | 2 | 3 | ||
C3H3NO | Isoxazole | 2.208 | 4 | 5 |
CH3NO3 | Methyl nitrate | 1.203 | 1 | 2 |
1.193 | 1 | 3 | ||
1.429 | 1 | 4 | ||
N2O4 | Dinitrogen tetroxide | 1.185 | 1 | 3 |
1.185 | 1 | 4 | ||
1.185 | 2 | 5 | ||
1.185 | 2 | 6 | ||
C4H5NO | Isoxazole, 5-methyl- | 1.328 | 6 | 7 |
C4H5NO | 3-Methylisoxazole | 1.328 | 6 | 7 |
C2H6N2O2 | Dimethylnitroamine | 1.320 | 1 | 11 |
1.324 | 2 | 11 | ||
C2H6N2O2 | (E)-Azodioxymethane | 1.252 | 1 | 3 |
1.252 | 2 | 4 | ||
CH3CH(CH3)ONO | Isopropyl nitrite | 1.324 | 11 | 13 |
1.180 | 12 | 13 | ||
C3H7ONO | Propyl nitrite | 1.103 | 5 | 6 |
2.402 | 4 | 5 | ||
C4H11NO | Diethylhydroxylamine | 1.389 | 1 | 2 |
N2O5 | Dinitrogen pentoxide | 1.189 | 2 | 4 |
1.177 | 3 | 5 | ||
1.198 | 2 | 6 | ||
1.177 | 3 | 7 | ||
1.435 | 1 | 2 | ||
1.585 | 1 | 3 | ||
C6H5NO2 | Nitrobenzene | 1.217 | 7 | 8 |
1.217 | 7 | 9 |