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 |
HF/cc-pVQZ
35 | |||||||||||||||||||||||||||||||||||||
30 | |||||||||||||||||||||||||||||||||||||
25 | |||||||||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.239 | 0.237 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.025 |
Highest value | NO3+ | nitrogen trioxide cation | 2.835 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.239 | 1 | 2 |
NO | Nitric oxide | 1.114 | 1 | 2 |
NO+ | nitric oxide cation | 1.025 | 1 | 2 |
HNO | Nitrosyl hydride | 1.165 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.091 | 2 | 3 |
NOH | Hydroxyimidogen | 1.309 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.151 | 1 | 2 |
H2NO | nitroxide | 1.262 | 1 | 2 |
NH2OH | hydroxylamine | 1.395 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.268 | 1 | 2 |
NH3O | Ammonia Oxide | 1.359 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.366 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.441 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.287 | 2 | 3 |
N2O | Nitrous oxide | 1.168 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.218 | 1 | 2 |
1.218 | 1 | 3 | ||
NO2 | Nitrogen dioxide | 1.154 | 1 | 2 |
1.154 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.079 | 1 | 2 |
1.079 | 1 | 3 | ||
CNO- | fulminate | 1.260 | 1 | 3 |
SNO | Nitrogen oxide sulfide | 1.163 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.113 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.098 | 2 | 3 |
BrNO | Nitrosyl bromide | 1.091 | 1 | 3 |
HCNO | fulminic acid | 1.190 | 1 | 2 |
HNO2 | Nitrous acid | 1.141 | 3 | 4 |
1.343 | 2 | 3 | ||
NH2NO | Nitrosamide | 1.175 | 1 | 2 |
CH2NOH | formaldoxime | 1.361 | 2 | 3 |
CH3NO | nitrosomethane | 1.166 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.436 | 2 | 3 |
NO3- | nitrate anion | 1.219 | 1 | 2 |
1.219 | 1 | 3 | ||
1.219 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 2.835 | 1 | 2 |
1.078 | 1 | 3 | ||
1.078 | 1 | 4 | ||
ONNO | NO dimer | 1.142 | 1 | 3 |
1.142 | 2 | 4 | ||
BrONO | Bromine nitrite | 1.132 | 3 | 4 |
1.377 | 2 | 3 | ||
HNO3 | Nitric acid | 1.331 | 1 | 2 |
1.180 | 1 | 3 | ||
1.163 | 1 | 4 | ||
CH3NO2 | Methane, nitro- | 1.183 | 2 | 6 |
1.183 | 2 | 7 | ||
C2H3NO | Nitrosoethylene | 1.171 | 3 | 4 |
C2H2N2O | Furazan | 1.326 | 1 | 2 |
1.326 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.355 | 4 | 5 |
N2O4 | Dinitrogen tetroxide | 1.155 | 1 | 3 |
1.155 | 1 | 4 | ||
1.155 | 2 | 5 | ||
1.155 | 2 | 6 |