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 |
---|---|---|---|---|
NH2CONH2 | Urea | 119.2 | 121.7 | -2.5 |
NH2CONH2 | Urea | 112.8 | 116.4 | -3.6 |
CH3CSNH2 | Ethanethioamide | 124.0 | 122.2 | 1.8 |
CH3CSNH2 | Ethanethioamide | 114.4 | 119.6 | -5.2 |
CH3NH2 | methyl amine | 111.0 | 113.8 | -2.8 |
CH3CH2NH2 | Ethylamine | 111.1 | 113.4 | -2.3 |
CHONH2 | formamide | 118.5 | 121.7 | -3.2 |
CHONH2 | formamide | 120.0 | 119.5 | 0.5 |
HNCO | Isocyanic acid | 123.9 | 139.8 | -15.9 |
C4H5N | Pyrrole | 125.1 | 125.1 | -0.0 |
CHSNH2 | thioformamide | 117.9 | 121.9 | -4.0 |
CHSNH2 | thioformamide | 120.4 | 119.8 | 0.6 |
HNCNH | diiminomethane | 118.6 | 125.4 | -6.8 |
CH2NH | Methanimine | 110.5 | 113.6 | -3.1 |
HNCS | Isothiocyanic acid | 131.7 | 157.8 | -26.1 |
HNC | hydrogen isocyanide | 180.0 | 180.0 | 0.0 |
CCD/6-31G for aHNC
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-30 | -25 | -20 | -15 | -10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNCS | Isothiocyanic acid | -26.1 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 1.8 |