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 |
LSDA/Def2TZVPP
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.00 | 1.01 | 1.02 | 1.03 | 1.04 | 1.05 | 1.06 | 1.07 | 1.08 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.035 | 0.020 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBNH | Boranimine | 1.001 |
Highest value | CH3NH3 | methyl ammonium radical | 1.068 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2+ | Amino cation | 1.048 | 1 | 2 |
1.048 | 1 | 3 | ||
HBNH | Boranimine | 1.001 | 2 | 4 |
NH2OH | hydroxylamine | 1.026 | 1 | 4 |
1.026 | 1 | 5 | ||
CH3NH3 | methyl ammonium radical | 1.068 | 2 | 6 |
1.068 | 2 | 7 | ||
1.068 | 2 | 8 | ||
CHNHCH | 1H-Azirine | 1.033 | 1 | 4 |
H2CCNH | Ethenimine | 1.025 | 3 | 6 |
HCCNH2 | Ethynamine | 1.017 | 3 | 5 |
1.017 | 3 | 6 | ||
HOCHNH | hydroxymethylimine | 1.022 | 3 | 6 |
C2H6N+ | aziridine, protonated | 1.025 | 1 | 4 |
1.025 | 1 | 5 |