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-pVDZ
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
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 |
---|---|
1.275 | 0.102 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.160 |
Highest value | CH3NO | nitrosomethane | 1.498 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN- | cyanide anion | 1.199 | 1 | 2 |
HCN | Hydrogen cyanide | 1.175 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.240 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.160 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.253 | 1 | 2 |
CH2NH2+ | methyleneamine cation | 1.290 | 1 | 2 |
CH3NH2 | methyl amine | 1.474 | 1 | 2 |
CH3NH2+ | methyl amine cation | 1.440 | 1 | 2 |
LiCN | lithium cyanide | 1.200 | 2 | 3 |
NaCN | Sodium Cyanide | 1.199 | 1 | 2 |
NCO | isocyanato radical | 1.244 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.199 | 1 | 2 |
HCCN | cyanomethylene | 1.210 | 2 | 3 |
HCNO | fulminic acid | 1.195 | 2 | 3 |
NH2CN | cyanamide | 1.182 | 1 | 2 |
1.346 | 1 | 3 | ||
CH3NO | nitrosomethane | 1.498 | 1 | 2 |
CH2CHNH | vinylazine | 1.328 | 1 | 3 |
C2N2 | Cyanogen | 1.180 | 1 | 3 |
1.180 | 2 | 4 | ||
NH2COOH | Carbamic acid | 1.365 | 1 | 3 |
NH2CONH2 | Urea | 1.382 | 1 | 3 |
1.382 | 1 | 4 |