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 |
MP2/6-31+G**
80 | |||||||||||||||||||||||||||||||
70 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.292 | 0.157 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C3H7ONO | Propyl nitrite | 1.092 |
Highest value | C3H7ONO | Propyl nitrite | 2.430 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.280 | 1 | 2 |
NO | Nitric oxide | 1.143 | 1 | 2 |
NO+ | nitric oxide cation | 1.103 | 1 | 2 |
HNO | Nitrosyl hydride | 1.237 | 2 | 3 |
NOH | Hydroxyimidogen | 1.338 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.180 | 1 | 2 |
H2NO | nitroxide | 1.274 | 1 | 2 |
NH2OH | hydroxylamine | 1.452 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.295 | 1 | 2 |
NH3O | Ammonia Oxide | 1.375 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.409 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.478 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.307 | 2 | 3 |
N2O | Nitrous oxide | 1.196 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.278 | 1 | 2 |
1.278 | 1 | 3 | ||
NO2 | Nitrogen dioxide | 1.216 | 1 | 2 |
1.216 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.157 | 1 | 2 |
1.157 | 1 | 3 | ||
CNO- | fulminate | 1.271 | 1 | 3 |
SNO | Nitrogen oxide sulfide | 1.229 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.148 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.157 | 2 | 3 |
BrNO | Nitrosyl bromide | 1.157 | 1 | 3 |
HCNO | fulminic acid | 1.209 | 1 | 2 |
HNO2 | Nitrous acid | 1.194 | 3 | 4 |
1.432 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.274 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.162 | 2 | 3 |
NH2NO | Nitrosamide | 1.238 | 1 | 2 |
CH2NOH | formaldoxime | 1.414 | 2 | 3 |
CH3NO | nitrosomethane | 1.236 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.518 | 2 | 3 |
NO3- | nitrate anion | 1.273 | 1 | 2 |
1.273 | 1 | 3 | ||
1.273 | 1 | 4 | ||
NO3 | Nitrogen trioxide | 1.391 | 1 | 2 |
1.218 | 1 | 3 | ||
1.218 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.295 | 1 | 2 |
1.295 | 1 | 3 | ||
1.295 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.193 | 1 | 3 |
1.193 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.168 | 3 | 4 |
1.555 | 2 | 3 | ||
ClNO2 | Nitryl chloride | 1.211 | 2 | 3 |
1.211 | 2 | 4 | ||
ClONO | chlorine nitrite | 1.174 | 3 | 4 |
1.529 | 2 | 3 | ||
BrONO | Bromine nitrite | 1.170 | 3 | 4 |
1.563 | 2 | 3 | ||
HNO3 | Nitric acid | 1.416 | 1 | 2 |
1.227 | 1 | 3 | ||
1.216 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.202 | 1 | 2 |
1.313 | 1 | 3 | ||
1.313 | 1 | 4 | ||
NH2NO2 | nitramide | 1.237 | 2 | 3 |
1.237 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.243 | 2 | 6 |
1.243 | 2 | 7 | ||
CH3ONO | Methyl nitrite | 1.210 | 6 | 7 |
1.400 | 2 | 6 | ||
CH3CHNOH | Acetaldoxime | 1.418 | 3 | 4 |
N2O3 | Dinitrogen trioxide | 1.171 | 1 | 3 |
1.224 | 2 | 4 | ||
1.223 | 2 | 5 | ||
ONONO | Nitrosyl nitrite | 1.181 | 2 | 4 |
1.181 | 3 | 5 | ||
1.517 | 1 | 2 | ||
1.517 | 1 | 3 | ||
FNO3 | Fluorine nitrate | 1.575 | 1 | 2 |
1.199 | 1 | 3 | ||
1.206 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.160 | 1 | 2 |
ClONO2 | Chlorine nitrate | 1.203 | 3 | 4 |
1.206 | 3 | 5 | ||
1.569 | 2 | 3 | ||
BrONO2 | Bromine nitrate | 1.210 | 3 | 4 |
1.206 | 3 | 5 | ||
1.538 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.553 | 1 | 2 |
1.209 | 1 | 4 | ||
1.205 | 1 | 5 | ||
C2H2N2O | Furazan | 1.376 | 1 | 2 |
1.376 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.394 | 4 | 5 |
CH3NO3 | Methyl nitrate | 1.226 | 1 | 2 |
1.221 | 1 | 3 | ||
1.418 | 1 | 4 | ||
N2O4 | Dinitrogen tetroxide | 1.214 | 1 | 3 |
1.214 | 1 | 4 | ||
1.214 | 2 | 5 | ||
1.214 | 2 | 6 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.416 | 1 | 2 |
1.222 | 1 | 3 | ||
1.227 | 1 | 4 | ||
C4H5NO | Isoxazole, 5-methyl- | 1.389 | 6 | 7 |
C4H5NO | 3-Methylisoxazole | 1.389 | 6 | 7 |
C2H6N2O2 | Dimethylnitroamine | 1.237 | 1 | 11 |
1.237 | 2 | 11 | ||
C2H6N2O2 | (E)-Azodioxymethane | 1.278 | 1 | 3 |
1.278 | 2 | 4 | ||
CH3CH(CH3)ONO | Isopropyl nitrite | 1.380 | 11 | 13 |
1.197 | 12 | 13 | ||
C3H7ONO | Propyl nitrite | 1.092 | 5 | 6 |
2.430 | 4 | 5 | ||
C4H11NO | Diethylhydroxylamine | 1.420 | 1 | 2 |
C6H5NO | nitrosobenzene | 1.245 | 7 | 8 |
C6H5NO2 | Nitrobenzene | 1.235 | 7 | 8 |
1.235 | 7 | 9 |