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 |
CCD/STO-3G
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.293 | 0.119 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C5H7N | Cyclobutanecarbonitrile | 1.205 |
Highest value | C(NH2)H2CH2CH2CH3 | 1-Butanamine | 1.530 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
FCN | Cyanogen fluoride | 1.211 | 1 | 3 |
HOCN | cyanic acid | 1.209 | 1 | 2 |
HCNO | fulminic acid | 1.217 | 2 | 3 |
CH2NN | diazomethane | 1.334 | 1 | 2 |
NH2CN | cyanamide | 1.206 | 1 | 2 |
1.457 | 1 | 3 | ||
CH3NC | methyl isocyanide | 1.477 | 1 | 2 |
1.206 | 2 | 3 | ||
NHCHNH2 | aminomethanimine | 1.483 | 1 | 2 |
1.328 | 1 | 3 | ||
HCCCN | Cyanoacetylene | 1.211 | 1 | 2 |
C3H2N2 | Malononitrile | 1.206 | 2 | 6 |
1.206 | 3 | 7 | ||
C(NH2)H2CH2CH2CH3 | 1-Butanamine | 1.530 | 1 | 2 |
C5H7N | Cyclobutanecarbonitrile | 1.205 | 1 | 2 |
C6H5CN | phenyl cyanide | 1.206 | 1 | 2 |