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 | 123.7 | -4.5 |
NH2CONH2 | Urea | 112.8 | 117.5 | -4.7 |
C6H5NH2 | aniline | 114.9 | 121.1 | -6.1 |
CH3CSNH2 | Ethanethioamide | 124.0 | 122.4 | 1.6 |
CH3CSNH2 | Ethanethioamide | 114.4 | 119.6 | -5.2 |
CH3NH2 | methyl amine | 111.0 | 116.6 | -5.6 |
CH3CH2NH2 | Ethylamine | 111.1 | 116.5 | -5.4 |
CHONH2 | formamide | 118.5 | 121.8 | -3.3 |
CHONH2 | formamide | 120.0 | 119.5 | 0.5 |
HNCO | Isocyanic acid | 123.9 | 154.2 | -30.3 |
C4H5N | Pyrrole | 125.1 | 125.3 | -0.2 |
CHSNH2 | thioformamide | 117.9 | 122.1 | -4.2 |
CHSNH2 | thioformamide | 120.4 | 119.9 | 0.5 |
CH3NHCH3 | Dimethylamine | 108.9 | 114.2 | -5.3 |
HNCNH | diiminomethane | 118.6 | 129.8 | -11.2 |
C2H5N | Aziridine | 109.3 | 116.0 | -6.7 |
CH2NH | Methanimine | 110.5 | 115.8 | -5.3 |
HNC | hydrogen isocyanide | 180.0 | 180.0 | 0.0 |
HF/6-31G for aHNC
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-35 | -30 | -25 | -20 | -15 | -10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNCO | Isocyanic acid | -30.3 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 1.6 |