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 | 118.2 | 1.0 |
NH2CONH2 | Urea | 112.8 | 113.3 | -0.5 |
C6H5NH2 | aniline | 114.9 | 115.3 | -0.3 |
CH3CSNH2 | Ethanethioamide | 124.0 | 122.0 | 2.0 |
CH3CSNH2 | Ethanethioamide | 114.4 | 119.1 | -4.7 |
CH3NH2 | methyl amine | 111.0 | 110.7 | 0.3 |
CH3CH2NH2 | Ethylamine | 111.1 | 110.4 | 0.7 |
CHONH2 | formamide | 118.5 | 121.3 | -2.8 |
CHONH2 | formamide | 120.0 | 119.4 | 0.6 |
HNCO | Isocyanic acid | 123.9 | 123.3 | 0.6 |
C4H5N | Pyrrole | 125.1 | 125.0 | 0.1 |
CHSNH2 | thioformamide | 117.9 | 121.6 | -3.7 |
CHSNH2 | thioformamide | 120.4 | 119.4 | 1.0 |
CH3NHCH3 | Dimethylamine | 108.9 | 109.6 | -0.7 |
HNCNH | diiminomethane | 118.6 | 118.4 | 0.3 |
C2H5N | Aziridine | 109.3 | 110.0 | -0.7 |
CH2NH | Methanimine | 110.5 | 110.6 | -0.1 |
HNCS | Isothiocyanic acid | 131.7 | 129.7 | 2.0 |
B3PW91/aug-cc-pVDZ for aHNC
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-5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CSNH2 | Ethanethioamide | -4.7 |
Most positive difference | HNCS | Isothiocyanic acid | 2.0 |