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 | 112.3 | 0.4 |
CHONH2 | formamide | 112.7 | 112.3 | 0.4 |
CH2NOH | formaldoxime | 121.8 | 122.1 | -0.3 |
CH2NOH | formaldoxime | 115.6 | 116.8 | -1.3 |
CH3NO2 | Methane, nitro- | 107.2 | 106.3 | 0.9 |
CH3CHNOH | Acetaldoxime | 122.0 | 113.3 | 8.7 |
C4H5N | Pyrrole | 121.5 | 121.2 | 0.3 |
C3H3NO | Oxazole | 127.9 | 128.5 | -0.6 |
C3H3NO | Oxazole | 121.9 | 121.8 | 0.1 |
CH3NO | nitrosomethane | 111.1 | 111.0 | 0.1 |
CH3NO | nitrosomethane | 107.3 | 106.8 | 0.4 |
CH2NH | Methanimine | 123.4 | 125.0 | -1.6 |
CH2NH | Methanimine | 119.7 | 118.7 | 1.0 |
M06-2X/6-311G** for aHCN
Histogram of angle differences (in degrees) vs number of species
Differences greater than 10 are in the 10 bin. Differences less than -2 are in the -2 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2NH | Methanimine | -1.6 |
Most positive difference | CH3CHNOH | Acetaldoxime | 8.7 |