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 | 122.0 | -2.8 |
NH2CONH2 | Urea | 112.8 | 116.6 | -3.8 |
CH3CSNH2 | Ethanethioamide | 124.0 | 122.1 | 1.9 |
CH3CSNH2 | Ethanethioamide | 114.4 | 119.4 | -5.0 |
CH3NH2 | methyl amine | 111.0 | 111.3 | -0.3 |
CH3CH2NH2 | Ethylamine | 111.1 | 111.1 | -0.0 |
CHONH2 | formamide | 118.5 | 121.7 | -3.2 |
CHONH2 | formamide | 120.0 | 119.4 | 0.6 |
C4H5N | Pyrrole | 125.1 | 125.3 | -0.2 |
CHSNH2 | thioformamide | 117.9 | 122.0 | -4.1 |
CHSNH2 | thioformamide | 120.4 | 119.5 | 0.9 |
HNCNH | diiminomethane | 118.6 | 125.4 | -6.8 |
CH2NH | Methanimine | 110.5 | 113.1 | -2.6 |
CID/3-21G for aHNC
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0 | ||||||||||||||||||||||||||||||||||||||||
-7 | -6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNCNH | diiminomethane | -6.8 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 1.9 |