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 |
---|---|---|---|---|
HCN | Hydrogen cyanide | 180.0 | 180.0 | 0.0 |
CHONH2 | formamide | 112.7 | 110.5 | 2.2 |
CH2NOH | formaldoxime | 121.8 | 123.2 | -1.4 |
CH2NOH | formaldoxime | 115.6 | 117.0 | -1.4 |
C4H5N | Pyrrole | 121.5 | 122.0 | -0.5 |
C3H3NO | Oxazole | 127.9 | 129.7 | -1.8 |
C3H3NO | Oxazole | 121.9 | 122.1 | -0.2 |
CH3NC | methyl isocyanide | 109.6 | 110.3 | -0.7 |
CH3NO | nitrosomethane | 111.1 | 109.9 | 1.2 |
CH3NO | nitrosomethane | 107.3 | 107.1 | 0.2 |
CH2NH | Methanimine | 123.4 | 127.2 | -3.8 |
CH2NH | Methanimine | 119.7 | 118.4 | 1.3 |
C2H6N2O2 | Dimethylnitroamine | 101.9 | 111.2 | -9.3 |
LSDA/3-21G for aHCN
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 | C2H6N2O2 | Dimethylnitroamine | -9.3 |
Most positive difference | CHONH2 | formamide | 2.2 |