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 | 123.9 | -4.6 |
NH2CONH2 | Urea | 112.8 | 116.7 | -4.0 |
C6H5NH2 | aniline | 114.9 | 120.9 | -6.0 |
CH3CSNH2 | Ethanethioamide | 124.0 | 122.2 | 1.8 |
CH3CSNH2 | Ethanethioamide | 114.4 | 118.9 | -4.5 |
CH3NH2 | methyl amine | 111.0 | 114.9 | -3.9 |
CH3CH2NH2 | Ethylamine | 111.1 | 114.6 | -3.5 |
HNCO | Isocyanic acid | 123.9 | 140.8 | -16.9 |
C4H5N | Pyrrole | 125.1 | 125.2 | -0.1 |
CHSNH2 | thioformamide | 117.9 | 121.7 | -3.8 |
CHSNH2 | thioformamide | 120.4 | 119.3 | 1.1 |
CH3NHCH3 | Dimethylamine | 108.9 | 112.8 | -3.9 |
HNCNH | diiminomethane | 118.6 | 127.0 | -8.4 |
C2H5N | Aziridine | 109.3 | 111.7 | -2.4 |
CH2NH | Methanimine | 110.5 | 112.7 | -2.2 |
HNC | hydrogen isocyanide | 180.0 | 180.0 | 0.0 |
B3LYP/CEP-121G for aHNC
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8 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-18 | -16 | -14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNCO | Isocyanic acid | -16.9 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 1.8 |