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 | 109.4 | 9.8 |
NH2CONH2 | Urea | 112.8 | 107.8 | 5.0 |
CH3CSNH2 | Ethanethioamide | 124.0 | 116.2 | 7.8 |
CH3CSNH2 | Ethanethioamide | 114.4 | 114.3 | 0.1 |
CH3NH2 | methyl amine | 111.0 | 103.1 | 7.9 |
C4H5N | Pyrrole | 125.1 | 125.3 | -0.2 |
CHSNH2 | thioformamide | 117.9 | 122.6 | -4.7 |
CHSNH2 | thioformamide | 120.4 | 120.6 | -0.2 |
HNCNH | diiminomethane | 118.6 | 111.6 | 7.1 |
CH2NH | Methanimine | 110.5 | 105.1 | 5.4 |
HNCS | Isothiocyanic acid | 131.7 | 118.5 | 13.2 |
PBEPBE/STO-3G for aHNC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHSNH2 | thioformamide | -4.7 |
Most positive difference | HNCS | Isothiocyanic acid | 13.2 |