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 |
QCISD(T)=FULL/aug-cc-pVQZ
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.235 | 0.089 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.137 |
Highest value | CH3NH2 | methyl amine | 1.462 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN- | cyanide anion | 1.179 | 1 | 2 |
HCN | Hydrogen cyanide | 1.155 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.216 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.137 | 1 | 2 |
CH2NH | Methanimine | 1.272 | 1 | 2 |
CHNH2 | aminomethylene | 1.311 | 1 | 2 |
CH2NH2+ | methyleneamine cation | 1.275 | 1 | 2 |
CH3NH2 | methyl amine | 1.462 | 1 | 2 |
CH3NH2+ | methyl amine cation | 1.420 | 1 | 2 |
LiCN | lithium cyanide | 1.179 | 2 | 3 |
CNN | Diazocarbene | 1.232 | 1 | 2 |
NaCN | Sodium Cyanide | 1.173 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.166 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.182 | 2 | 3 |
NCO | isocyanato radical | 1.228 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.178 | 1 | 2 |
BrCN | Cyanogen bromide | 1.160 | 1 | 2 |
HNCNH | diiminomethane | 1.224 | 1 | 2 |
1.224 | 1 | 3 | ||
CH3CN | Acetonitrile | 1.157 | 2 | 3 |
HNCNH2+ | diiminomethane, protonated | 1.156 | 1 | 2 |
1.283 | 1 | 3 | ||
NH3CN+ | cyanamide, amine protonated | 1.408 | 1 | 2 |
1.155 | 1 | 3 | ||
NH2CNH+ | cyanamide, cn protonated | 1.148 | 1 | 2 |
1.286 | 1 | 3 | ||
CNOH3 | 1,2-oxaziridine | 1.433 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.293 | 1 | 3 |
C2N2 | Cyanogen | 1.159 | 1 | 3 |
1.159 | 2 | 4 | ||
HNCCNH | Ethenediimine | 1.248 | 1 | 3 |
1.248 | 2 | 4 |