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 | 124.3 | -5.1 |
NH2CONH2 | Urea | 112.8 | 116.8 | -4.0 |
CH3CSNH2 | Ethanethioamide | 124.0 | 122.2 | 1.8 |
CH3CSNH2 | Ethanethioamide | 114.4 | 119.0 | -4.6 |
CH3NH2 | methyl amine | 111.0 | 115.0 | -4.0 |
CHONH2 | formamide | 118.5 | 121.7 | -3.2 |
CHONH2 | formamide | 120.0 | 119.3 | 0.7 |
C4H5N | Pyrrole | 125.1 | 125.0 | 0.1 |
CHSNH2 | thioformamide | 117.9 | 121.9 | -4.0 |
CHSNH2 | thioformamide | 120.4 | 119.4 | 1.0 |
HNCNH | diiminomethane | 118.6 | 127.3 | -8.7 |
CH2NH | Methanimine | 110.5 | 112.7 | -2.2 |
HNCS | Isothiocyanic acid | 131.7 | 147.1 | -15.4 |
PBEPBE/6-31G for aHNC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-16 | -14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNCS | Isothiocyanic acid | -15.4 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 1.8 |