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 |
HCN | Hydrogen cyanide | 180.0 | 180.0 | 0.0 |
CH2NOH | formaldoxime | 121.8 | 123.1 | -1.4 |
CH2NOH | formaldoxime | 115.6 | 116.2 | -0.6 |
CH3NO2 | Methane, nitro- | 107.2 | 106.7 | 0.5 |
CH3CHNOH | Acetaldoxime | 122.0 | 112.4 | 9.6 |
C4H5N | Pyrrole | 121.5 | 121.1 | 0.4 |
C3H3NO | Oxazole | 127.9 | 128.4 | -0.5 |
C3H3NO | Oxazole | 121.9 | 121.5 | 0.4 |
CH3NO | nitrosomethane | 111.1 | 111.9 | -0.8 |
CH3NO | nitrosomethane | 107.3 | 106.6 | 0.6 |
CH2NH | Methanimine | 123.4 | 125.9 | -2.5 |
CH2NH | Methanimine | 119.7 | 118.3 | 1.4 |
PBEPBEultrafine/6-311G* for aHCN
Histogram of angle differences (in degrees) vs number of species
Differences greater than 20 are in the 20 bin. Differences less than -4 are in the -4 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | 20 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2NH | Methanimine | -2.5 |
Most positive difference | CH3CHNOH | Acetaldoxime | 9.6 |