IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
HCN | Hydrogen cyanide | 180.0 | 180.0 | 0.0 |
CH3NO2 | Methane, nitro- | 107.2 | 106.8 | 0.4 |
C4H5N | Pyrrole | 121.5 | 121.1 | 0.4 |
CH2NH | Methanimine | 123.4 | 124.5 | -1.1 |
CH2NH | Methanimine | 119.7 | 118.6 | 1.1 |
MP4=FULL/6-311+G(3df,2p) for aHCN
Histogram of angle differences (in degrees) vs number of species
Differences greater than 1.2 are in the 1.2 bin. Differences less than -1.2 are in the -1.2 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2NH | Methanimine | -1.1 |
Most positive difference | CH2NH | Methanimine | 1.1 |