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 |
---|---|---|---|---|
CH3CSNH2 | Ethanethioamide | 124.0 | 121.9 | 2.1 |
CH3CSNH2 | Ethanethioamide | 114.4 | 119.1 | -4.7 |
CH3NH2 | methyl amine | 111.0 | 111.7 | -0.7 |
CHONH2 | formamide | 118.5 | 121.7 | -3.2 |
CHONH2 | formamide | 120.0 | 119.2 | 0.8 |
C4H5N | Pyrrole | 125.1 | 125.3 | -0.2 |
CHSNH2 | thioformamide | 117.9 | 121.8 | -3.9 |
CHSNH2 | thioformamide | 120.4 | 119.3 | 1.1 |
HNCNH | diiminomethane | 118.6 | 126.6 | -8.0 |
CH2NH | Methanimine | 110.5 | 112.6 | -2.1 |
HNCS | Isothiocyanic acid | 131.7 | 151.1 | -19.4 |
B2PLYP/3-21G* for aHNC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-20 | -18 | -16 | -14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNCS | Isothiocyanic acid | -19.4 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 2.1 |