Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/TZVP
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 |
---|---|
1.248 | 0.114 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.063 |
Highest value | HOONO2 | peroxy nitric acid | 1.544 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO | Nitric oxide | 1.147 | 1 | 2 |
NO+ | nitric oxide cation | 1.063 | 1 | 2 |
NOH | Hydroxyimidogen | 1.304 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.165 | 1 | 2 |
H2NO | nitroxide | 1.262 | 1 | 2 |
NH2OH | hydroxylamine | 1.422 | 1 | 2 |
NH3O | Ammonia Oxide | 1.316 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.289 | 2 | 3 |
N2O | Nitrous oxide | 1.176 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.191 | 1 | 2 |
1.191 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.119 | 1 | 2 |
1.119 | 1 | 3 | ||
HCNO | fulminic acid | 1.189 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.239 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.133 | 2 | 3 |
NH2NO | Nitrosamide | 1.212 | 1 | 2 |
CH3NO | nitrosomethane | 1.202 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.473 | 2 | 3 |
NO3- | nitrate anion | 1.254 | 1 | 2 |
1.254 | 1 | 3 | ||
1.254 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.134 | 1 | 2 |
1.316 | 1 | 3 | ||
1.316 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.173 | 1 | 3 |
1.173 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.171 | 3 | 4 |
1.188 | 2 | 3 | ||
ClONO | chlorine nitrite | 1.176 | 3 | 4 |
1.239 | 2 | 3 | ||
H2NO3+ | Nitric Acid, Protonated | 1.171 | 1 | 2 |
1.304 | 1 | 3 | ||
1.304 | 1 | 4 | ||
NH2NO2 | nitramide | 1.216 | 2 | 3 |
1.216 | 2 | 4 | ||
ONONO | Nitrosyl nitrite | 1.154 | 2 | 4 |
1.154 | 3 | 5 | ||
1.490 | 1 | 2 | ||
1.490 | 1 | 3 | ||
ClONO2 | Chlorine nitrate | 1.183 | 3 | 4 |
1.185 | 3 | 5 | ||
1.524 | 2 | 3 | ||
BrONO2 | Bromine nitrate | 1.189 | 3 | 4 |
1.187 | 3 | 5 | ||
1.494 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.544 | 1 | 2 |
1.185 | 1 | 4 | ||
1.185 | 1 | 5 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.422 | 1 | 2 |
1.194 | 1 | 3 | ||
1.204 | 1 | 4 | ||
C3H7ONO | Propyl nitrite | 1.179 | 5 | 6 |
1.383 | 4 | 5 | ||
C6H5NO | nitrosobenzene | 1.213 | 7 | 8 |