Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3NH2 | methyl amine | 111.0 | 111.2 | -0.2 |
CH3CH2NH2 | Ethylamine | 111.1 | 111.3 | -0.2 |
CHONH2 | formamide | 118.5 | 121.2 | -2.7 |
CHONH2 | formamide | 120.0 | 119.5 | 0.5 |
HNCO | Isocyanic acid | 123.9 | 123.3 | 0.6 |
CH3NHCH3 | Dimethylamine | 108.9 | 110.1 | -1.2 |
HNCNH | diiminomethane | 118.6 | 118.1 | 0.6 |
C2H5N | Aziridine | 109.3 | 111.7 | -2.4 |
CH2NH | Methanimine | 110.5 | 111.8 | -1.3 |
HNC | hydrogen isocyanide | 180.0 | 180.0 | 0.0 |
HF/cc-pVQZ for aHNC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHONH2 | formamide | -2.7 |
Most positive difference | HNCNH | diiminomethane | 0.6 |