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 | 118.7 | 0.5 |
NH2CONH2 | Urea | 112.8 | 114.3 | -1.5 |
C6H5NH2 | aniline | 114.9 | 115.0 | -0.0 |
CH3CSNH2 | Ethanethioamide | 124.0 | 121.7 | 2.3 |
CH3CSNH2 | Ethanethioamide | 114.4 | 119.6 | -5.2 |
CH3NH2 | methyl amine | 111.0 | 111.3 | -0.3 |
CH3CH2NH2 | Ethylamine | 111.1 | 111.4 | -0.3 |
CHONH2 | formamide | 118.5 | 121.3 | -2.8 |
CHONH2 | formamide | 120.0 | 119.5 | 0.5 |
HNCO | Isocyanic acid | 123.9 | 123.5 | 0.4 |
C4H5N | Pyrrole | 125.1 | 125.3 | -0.2 |
CHSNH2 | thioformamide | 117.9 | 121.4 | -3.5 |
CHSNH2 | thioformamide | 120.4 | 119.8 | 0.6 |
CH3NHCH3 | Dimethylamine | 108.9 | 110.1 | -1.2 |
HNCNH | diiminomethane | 118.6 | 118.2 | 0.5 |
C2H5N | Aziridine | 109.3 | 111.8 | -2.5 |
CH2NH | Methanimine | 110.5 | 111.8 | -1.3 |
HNCS | Isothiocyanic acid | 131.7 | 137.9 | -6.2 |
HNC | hydrogen isocyanide | 180.0 | 180.0 | 0.0 |
HF/6-311+G(3df,2p) for aHNC
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-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 | HNCS | Isothiocyanic acid | -6.2 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 2.3 |