Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.010 | 0.000 | 0.010 | 0.020 | 0.030 | 0.040 | 0.050 | 0.060 | 0.070 | 0.080 | 0.090 | 0.100 | 0.110 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | B3N3H6 | borazine | -0.000 |
Most positive difference | HN3 | hydrogen azide | 0.117 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
B3N3H6 | borazine | 1.050 | -0.000 |
NH2CONH2 | Urea | 1.021 | 0.039 |
BH2NH2 | Boranamine | 1.004 | 0.044 |
BH3NH3 | borane ammonia | 1.010 | 0.051 |
C4H5N | Pyrrole | 0.996 | 0.053 |
CH3NH2 | methyl amine | 1.018 | 0.055 |
NH2CN | cyanamide | 1.006 | 0.058 |
NH3 | Ammonia | 1.012 | 0.062 |
NH2CONH2 | Urea | 0.998 | 0.064 |
HNO | Nitrosyl hydride | 1.090 | 0.064 |
CH2NH | Methanimine | 1.023 | 0.067 |
HNCNH | diiminomethane | 1.007 | 0.068 |
N2H4 | Hydrazine | 1.016 | 0.069 |
NH2OH | hydroxylamine | 1.016 | 0.074 |
NH2F | monofluoroamine | 1.023 | 0.077 |
NH2 | Amino radical | 1.024 | 0.078 |
N2H2 | (E)-diazene | 1.028 | 0.079 |
NH | Imidogen | 1.036 | 0.088 |
HN3 | hydrogen azide | 0.975 | 0.117 |