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 | 112.2 | 0.5 |
CH2NOH | formaldoxime | 121.8 | 122.9 | -1.1 |
CH2NOH | formaldoxime | 115.6 | 116.6 | -1.1 |
N(CH3)3 | Trimethylamine | 111.7 | 113.0 | -1.3 |
N(CH3)3 | Trimethylamine | 110.1 | 109.9 | 0.2 |
CH3NO2 | Methane, nitro- | 107.2 | 106.7 | 0.5 |
C4H5N | Pyrrole | 121.5 | 121.3 | 0.2 |
CH3NHCH3 | Dimethylamine | 109.7 | 109.8 | -0.1 |
CH3NHCH3 | Dimethylamine | 108.2 | 109.5 | -1.3 |
CH3NHCH3 | Dimethylamine | 113.8 | 114.1 | -0.3 |
C2H5N | Aziridine | 118.3 | 118.8 | -0.5 |
C2H5N | Aziridine | 114.3 | 114.8 | -0.5 |
C3H4N2 | 1H-Pyrazole | 119.3 | 120.1 | -0.8 |
C3H4N2 | 1H-Pyrazole | 121.4 | 121.9 | -0.5 |
C3H3NO | Oxazole | 127.9 | 128.5 | -0.6 |
C3H3NO | Oxazole | 121.9 | 121.9 | 0.0 |
C4H4N2 | Pyridazine | 111.7 | 115.0 | -3.3 |
C4H4N2 | 1,3-Diazine | 117.9 | 117.1 | 0.8 |
C4H4N2 | Pyrazine | 117.9 | 117.5 | 0.4 |
CH3NO | nitrosomethane | 111.1 | 111.7 | -0.6 |
CH3NO | nitrosomethane | 107.3 | 106.8 | 0.4 |
CH2NH | Methanimine | 123.4 | 124.9 | -1.5 |
CH2NH | Methanimine | 119.7 | 118.8 | 0.9 |
B3LYPultrafine/cc-pVTZ for aHCN
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C4H4N2 | Pyridazine | -3.3 |
Most positive difference | CH2NH | Methanimine | 0.9 |