Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
NH2CONH2 | Urea | 119.2 | 117.1 | 2.1 |
NH2CONH2 | Urea | 112.8 | 112.1 | 0.6 |
CH3CSNH2 | Ethanethioamide | 124.0 | 122.2 | 1.8 |
CH3CSNH2 | Ethanethioamide | 114.4 | 119.0 | -4.6 |
CH3NH2 | methyl amine | 111.0 | 109.3 | 1.7 |
C4H5N | Pyrrole | 125.1 | 125.0 | 0.1 |
CHSNH2 | thioformamide | 117.9 | 121.8 | -3.9 |
CHSNH2 | thioformamide | 120.4 | 119.4 | 1.0 |
HNCNH | diiminomethane | 118.6 | 118.2 | 0.5 |
CH2NH | Methanimine | 110.5 | 110.0 | 0.5 |
HNCS | Isothiocyanic acid | 131.7 | 130.4 | 1.3 |
TPSSh/6-31G** for aHNC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CSNH2 | Ethanethioamide | -4.6 |
Most positive difference | NH2CONH2 | Urea | 2.1 |