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 | 120.2 | -1.0 |
NH2CONH2 | Urea | 112.8 | 115.7 | -2.9 |
CH3CSNH2 | Ethanethioamide | 124.0 | 122.0 | 2.0 |
CH3CSNH2 | Ethanethioamide | 114.4 | 119.3 | -4.9 |
CH3NH2 | methyl amine | 111.0 | 110.7 | 0.3 |
CH3CH2NH2 | Ethylamine | 111.1 | 110.3 | 0.8 |
CHONH2 | formamide | 118.5 | 121.6 | -3.1 |
CHONH2 | formamide | 120.0 | 119.5 | 0.5 |
HNCO | Isocyanic acid | 123.9 | 140.2 | -16.3 |
C4H5N | Pyrrole | 125.1 | 125.3 | -0.2 |
CHSNH2 | thioformamide | 117.9 | 121.8 | -3.9 |
CHSNH2 | thioformamide | 120.4 | 119.4 | 1.0 |
HNCNH | diiminomethane | 118.6 | 124.1 | -5.4 |
CH2NH | Methanimine | 110.5 | 112.6 | -2.1 |
HNC | hydrogen isocyanide | 180.0 | 180.0 | 0.0 |
CCD/3-21G* for aHNC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-18 | -16 | -14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNCO | Isocyanic acid | -16.3 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 2.0 |