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 |
---|---|---|---|---|
C6H5NH2 | aniline | 114.9 | 117.0 | -2.1 |
CH3CSNH2 | Ethanethioamide | 124.0 | 121.9 | 2.1 |
CH3CSNH2 | Ethanethioamide | 114.4 | 119.1 | -4.7 |
CH3NH2 | methyl amine | 111.0 | 112.4 | -1.4 |
CH3CH2NH2 | Ethylamine | 111.1 | 111.7 | -0.6 |
CHONH2 | formamide | 118.5 | 121.8 | -3.3 |
CHONH2 | formamide | 120.0 | 119.2 | 0.8 |
HNCO | Isocyanic acid | 123.9 | 144.2 | -20.3 |
C4H5N | Pyrrole | 125.1 | 125.4 | -0.3 |
CHSNH2 | thioformamide | 117.9 | 122.0 | -4.1 |
CHSNH2 | thioformamide | 120.4 | 119.2 | 1.2 |
CH3NHCH3 | Dimethylamine | 108.9 | 111.4 | -2.5 |
HNCNH | diiminomethane | 118.6 | 128.0 | -9.4 |
C2H5N | Aziridine | 109.3 | 109.6 | -0.3 |
CH2NH | Methanimine | 110.5 | 112.8 | -2.3 |
HNC | hydrogen isocyanide | 180.0 | 180.0 | 0.0 |
HSEh1PBE/3-21G for aHNC
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0 | ||||||||||||||||||||||||||||||||||||||||
-22 | -20 | -18 | -16 | -14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNCO | Isocyanic acid | -20.3 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 2.1 |