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 |
---|---|---|---|---|
CH3CSNH2 | Ethanethioamide | 124.0 | 121.9 | 2.1 |
CH3CSNH2 | Ethanethioamide | 114.4 | 119.0 | -4.6 |
CHONH2 | formamide | 118.5 | 121.8 | -3.3 |
CHONH2 | formamide | 120.0 | 119.2 | 0.8 |
C4H5N | Pyrrole | 125.1 | 125.2 | -0.1 |
CHSNH2 | thioformamide | 117.9 | 121.9 | -4.0 |
CHSNH2 | thioformamide | 120.4 | 119.2 | 1.2 |
HNCNH | diiminomethane | 118.6 | 127.8 | -9.2 |
CH2NH | Methanimine | 110.5 | 112.8 | -2.3 |
CH3NH2 | methyl amine | 111.0 | 112.3 | -1.3 |
NH2CONH2 | Urea | 112.8 | 116.9 | -4.2 |
NH2CONH2 | Urea | 119.2 | 124.1 | -4.8 |
PBE1PBE/3-21G for aHNC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-10 | -9 | -8 | -7 | -6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNCNH | diiminomethane | -9.2 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 2.1 |