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 | 118.9 | -4.5 |
CH3NH2 | methyl amine | 111.0 | 109.0 | 2.0 |
C4H5N | Pyrrole | 125.1 | 125.0 | 0.1 |
CHSNH2 | thioformamide | 117.9 | 121.6 | -3.7 |
CHSNH2 | thioformamide | 120.4 | 119.1 | 1.3 |
HNCNH | diiminomethane | 118.6 | 116.7 | 1.9 |
CH2NH | Methanimine | 110.5 | 109.3 | 1.2 |
HNCS | Isothiocyanic acid | 131.7 | 128.3 | 3.4 |
B2PLYP/cc-pVDZ for aHNC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CSNH2 | Ethanethioamide | -4.5 |
Most positive difference | HNCS | Isothiocyanic acid | 3.4 |