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 | 119.4 | -5.0 |
CH3NH2 | methyl amine | 111.0 | 111.7 | -0.7 |
CHONH2 | formamide | 118.5 | 121.4 | -2.9 |
CHONH2 | formamide | 120.0 | 119.3 | 0.7 |
CHSNH2 | thioformamide | 117.9 | 121.4 | -3.5 |
CHSNH2 | thioformamide | 120.4 | 119.8 | 0.6 |
HNCNH | diiminomethane | 118.6 | 118.6 | -0.0 |
HNCS | Isothiocyanic acid | 131.7 | 143.7 | -12.0 |
HNC | hydrogen isocyanide | 180.0 | 180.0 | 0.0 |
HF/6-31+G** for aHNC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNCS | Isothiocyanic acid | -12.0 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 2.1 |