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 |
CHONH2 | formamide | 112.7 | 112.0 | 0.7 |
CHONH2 | formamide | 112.7 | 112.0 | 0.7 |
CH2NOH | formaldoxime | 121.8 | 123.5 | -1.7 |
CH2NOH | formaldoxime | 115.6 | 116.1 | -0.5 |
CH3NO2 | Methane, nitro- | 107.2 | 106.5 | 0.7 |
CH3CHNOH | Acetaldoxime | 122.0 | 112.2 | 9.8 |
C4H5N | Pyrrole | 121.5 | 121.2 | 0.3 |
C3H3NO | Oxazole | 127.9 | 128.7 | -0.8 |
C3H3NO | Oxazole | 121.9 | 121.7 | 0.2 |
CH3NO | nitrosomethane | 111.1 | 112.1 | -1.0 |
CH3NO | nitrosomethane | 107.3 | 106.5 | 0.8 |
CH2NH | Methanimine | 123.4 | 125.4 | -2.0 |
CH2NH | Methanimine | 119.7 | 118.5 | 1.2 |
BLYP/TZVP for aHCN
Histogram of angle differences (in degrees) vs number of species
Differences greater than 9 are in the 9 bin. Differences less than -3 are in the -3 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2NH | Methanimine | -2.0 |
Most positive difference | CH3CHNOH | Acetaldoxime | 9.8 |