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 | 123.1 | -3.9 |
NH2CONH2 | Urea | 112.8 | 117.1 | -4.3 |
CH3CSNH2 | Ethanethioamide | 124.0 | 122.2 | 1.8 |
CH3CSNH2 | Ethanethioamide | 114.4 | 119.5 | -5.1 |
CH3NH2 | methyl amine | 111.0 | 114.3 | -3.3 |
CH3CH2NH2 | Ethylamine | 111.1 | 114.1 | -3.0 |
CHONH2 | formamide | 118.5 | 121.8 | -3.3 |
CHONH2 | formamide | 120.0 | 119.4 | 0.6 |
C4H5N | Pyrrole | 125.1 | 125.2 | -0.1 |
CHSNH2 | thioformamide | 117.9 | 122.0 | -4.1 |
CHSNH2 | thioformamide | 120.4 | 119.7 | 0.7 |
HNCNH | diiminomethane | 118.6 | 126.7 | -8.1 |
CH2NH | Methanimine | 110.5 | 114.0 | -3.5 |
HNCS | Isothiocyanic acid | 131.7 | 159.9 | -28.2 |
HNC | hydrogen isocyanide | 180.0 | 180.0 | 0.0 |
CISD/6-31G for aHNC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-30 | -25 | -20 | -15 | -10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNCS | Isothiocyanic acid | -28.2 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 1.8 |