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 | 122.6 | -3.4 |
NH2CONH2 | Urea | 112.8 | 116.2 | -3.4 |
CH3CSNH2 | Ethanethioamide | 124.0 | 122.1 | 1.9 |
CH3CSNH2 | Ethanethioamide | 114.4 | 119.0 | -4.6 |
CH3NH2 | methyl amine | 111.0 | 110.4 | 0.6 |
CH3CH2NH2 | Ethylamine | 111.1 | 109.9 | 1.2 |
CHONH2 | formamide | 118.5 | 121.7 | -3.2 |
CHONH2 | formamide | 120.0 | 119.3 | 0.7 |
HNCO | Isocyanic acid | 123.9 | 134.7 | -10.8 |
C4H5N | Pyrrole | 125.1 | 125.2 | -0.1 |
CHSNH2 | thioformamide | 117.9 | 121.9 | -4.0 |
CHSNH2 | thioformamide | 120.4 | 119.2 | 1.2 |
CH3NHCH3 | Dimethylamine | 108.9 | 109.8 | -0.9 |
HNCNH | diiminomethane | 118.6 | 124.5 | -5.9 |
C2H5N | Aziridine | 109.3 | 106.7 | 2.7 |
CH2NH | Methanimine | 110.5 | 111.7 | -1.2 |
HNCS | Isothiocyanic acid | 131.7 | 143.3 | -11.6 |
HNC | hydrogen isocyanide | 180.0 | 180.0 | 0.0 |
BLYP/3-21G* for aHNC
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-12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNCS | Isothiocyanic acid | -11.6 |
Most positive difference | C2H5N | Aziridine | 2.7 |