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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 |
---|---|---|---|---|
C4H5N | Pyrrole | 125.1 | 125.1 | 0.0 |
HNCNH | diiminomethane | 118.6 | 130.9 | -12.2 |
CH2NH | Methanimine | 110.5 | 113.0 | -2.5 |
HNC | hydrogen isocyanide | 180.0 | 180.0 | 0.0 |
LSDA/3-21G* for aHNC
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-14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNCNH | diiminomethane | -12.2 |
Most positive difference | C4H5N | Pyrrole | 0.0 |