Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(TQ)/cc-pVTZ
6 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.226 | 0.089 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.145 |
Highest value | CH3NH2 | methyl amine | 1.469 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN- | cyanide anion | 1.182 | 1 | 2 |
HCN | Hydrogen cyanide | 1.160 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.225 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.145 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.238 | 1 | 2 |
CH2NH2+ | methyleneamine cation | 1.279 | 1 | 2 |
CH3NH2 | methyl amine | 1.469 | 1 | 2 |
CH3NH2+ | methyl amine cation | 1.430 | 1 | 2 |
LiCN | lithium cyanide | 1.185 | 2 | 3 |
NaCN | Sodium Cyanide | 1.184 | 1 | 2 |
NCO | isocyanato radical | 1.231 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.182 | 1 | 2 |
HCCN | cyanomethylene | 1.199 | 2 | 3 |
HCNO | fulminic acid | 1.169 | 2 | 3 |
HNCS | Isothiocyanic acid | 1.180 | 1 | 2 |
NH2CN | cyanamide | 1.167 | 1 | 2 |
1.335 | 1 | 3 | ||
C2N2 | Cyanogen | 1.164 | 1 | 3 |
1.164 | 2 | 4 |