| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Geometry > Calculated geometry > One type of bond | |
LSDA/aug-cc-pVTZ
| 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 | ||||||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.244 | 0.109 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | NO+ | nitric oxide cation | 1.062 |
| Highest value | HOONO2 | peroxy nitric acid | 1.520 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| NO | Nitric oxide | 1.146 | 1 | 2 |
| NO+ | nitric oxide cation | 1.062 | 1 | 2 |
| HNO+ | Nitrosyl hydride cation | 1.122 | 2 | 3 |
| NOH | Hydroxyimidogen | 1.302 | 1 | 2 |
| NOH+ | O-protonated nitric oxide | 1.166 | 1 | 2 |
| H2NO | nitroxide | 1.260 | 1 | 2 |
| NH2OH | hydroxylamine | 1.419 | 1 | 2 |
| NH3O | Ammonia Oxide | 1.321 | 1 | 2 |
| N2O- | Nitrous oxide anion | 1.275 | 2 | 3 |
| N2O | Nitrous oxide | 1.175 | 2 | 3 |
| NO2- | Nitrogen dioxide anion | 1.250 | 1 | 2 |
| 1.250 | 1 | 3 | ||
| NO2 | Nitrogen dioxide | 1.189 | 1 | 2 |
| 1.189 | 1 | 3 | ||
| NO2+ | Nitrogen dioxide cation | 1.119 | 1 | 2 |
| 1.119 | 1 | 3 | ||
| BrNO | Nitrosyl bromide | 1.137 | 1 | 3 |
| HCNO | fulminic acid | 1.189 | 1 | 2 |
| NNOH+ | Nitrous Oxide, O-protonated | 1.240 | 2 | 3 |
| HNNO+ | Nitrous oxide, N-protonated | 1.132 | 2 | 3 |
| NH2NO | Nitrosamide | 1.212 | 1 | 2 |
| CH2NOH | formaldoxime | 1.373 | 2 | 3 |
| CH3NO | nitrosomethane | 1.201 | 2 | 3 |
| CNOH3 | 1,2-oxaziridine | 1.469 | 2 | 3 |
| NO3- | nitrate anion | 1.252 | 1 | 2 |
| 1.252 | 1 | 3 | ||
| 1.252 | 1 | 4 | ||
| NO3+ | nitrogen trioxide cation | 1.132 | 1 | 2 |
| 1.315 | 1 | 3 | ||
| 1.315 | 1 | 4 | ||
| FNO2 | Nitryl fluoride | 1.172 | 1 | 3 |
| 1.172 | 1 | 4 | ||
| FONO | Nitrosyl hypofluorite | 1.170 | 3 | 4 |
| 1.186 | 2 | 3 | ||
| ClONO | chlorine nitrite | 1.176 | 3 | 4 |
| 1.269 | 2 | 3 | ||
| BrONO | Bromine nitrite | 1.157 | 3 | 4 |
| 1.470 | 2 | 3 | ||
| H2NO3+ | Nitric Acid, Protonated | 1.169 | 1 | 2 |
| 1.302 | 1 | 3 | ||
| 1.302 | 1 | 4 | ||
| NH2NO2 | nitramide | 1.215 | 2 | 3 |
| 1.215 | 2 | 4 | ||
| CH3CHNOH | Acetaldoxime | 1.384 | 3 | 4 |
| ONONO | Nitrosyl nitrite | 1.154 | 2 | 4 |
| 1.154 | 3 | 5 | ||
| 1.480 | 1 | 2 | ||
| 1.480 | 1 | 3 | ||
| BrONO2 | Bromine nitrate | 1.189 | 3 | 4 |
| 1.186 | 3 | 5 | ||
| 1.480 | 2 | 3 | ||
| HOONO2 | peroxy nitric acid | 1.520 | 1 | 2 |
| 1.185 | 1 | 4 | ||
| 1.185 | 1 | 5 | ||
| C6H5NO | nitrosobenzene | 1.212 | 7 | 8 |