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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 |
---|---|---|---|---|
CH3NH2 | methyl amine | 111.0 | 111.4 | -0.4 |
CHONH2 | formamide | 118.5 | 121.2 | -2.7 |
CHONH2 | formamide | 120.0 | 119.5 | 0.5 |
HNCNH | diiminomethane | 118.6 | 118.2 | 0.4 |
CH2NH | Methanimine | 110.5 | 111.9 | -1.4 |
HNC | hydrogen isocyanide | 180.0 | 180.0 | 0.0 |
HF/aug-cc-pVQZ for aHNC
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-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHONH2 | formamide | -2.7 |
Most positive difference | CHONH2 | formamide | 0.5 |