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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 |
CH3NO2 | Methane, nitro- | 107.2 | 106.9 | 0.3 |
C4H5N | Pyrrole | 121.5 | 121.1 | 0.4 |
C4H4N2 | 1,3-Diazine | 117.9 | 117.1 | 0.8 |
CH3NO | nitrosomethane | 111.1 | 111.2 | -0.1 |
CH3NO | nitrosomethane | 107.3 | 107.0 | 0.3 |
C2H6N2O2 | Dimethylnitroamine | 101.9 | 112.0 | -10.1 |
B2PLYP=FULLultrafine/6-31G* for aHCN
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-11 | -10 | -9 | -8 | -7 | -6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H6N2O2 | Dimethylnitroamine | -10.1 |
Most positive difference | C4H4N2 | 1,3-Diazine | 0.8 |