IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
C3H7NO | dimethylformamide | 117.0 | 111.8 | 5.2 |
C3H7NO | dimethylformamide | 117.0 | 111.8 | 5.2 |
C3H7NO | dimethylformamide | 110.1 | 106.9 | 3.2 |
C3H7NO | dimethylformamide | 110.1 | 106.9 | 3.2 |
HCN | Hydrogen cyanide | 180.0 | 180.0 | 0.0 |
CHONH2 | formamide | 112.7 | 111.7 | 1.0 |
CHONH2 | formamide | 112.7 | 111.6 | 1.1 |
CHONH2 | formamide | 112.7 | 111.6 | 1.1 |
CH2NOH | formaldoxime | 121.8 | 123.1 | -1.3 |
CH2NOH | formaldoxime | 115.6 | 117.5 | -1.9 |
CH3NO2 | Methane, nitro- | 107.2 | 107.5 | -0.3 |
CH3CHNOH | Acetaldoxime | 122.0 | 121.0 | 1.0 |
CH3CHNOH | Acetaldoxime | 122.0 | 114.1 | 7.9 |
C4H5N | Pyrrole | 121.5 | 121.5 | -0.0 |
C3H3NO | Oxazole | 127.9 | 129.6 | -1.7 |
C3H3NO | Oxazole | 121.9 | 122.3 | -0.4 |
C4H4N2 | Pyrazine | 117.9 | 117.1 | 0.8 |
CH3NC | methyl isocyanide | 109.6 | 109.4 | 0.2 |
CH3NO | nitrosomethane | 111.1 | 109.6 | 1.5 |
CH3NO | nitrosomethane | 107.3 | 107.1 | 0.2 |
CH2NH | Methanimine | 123.4 | 126.1 | -2.7 |
CH2NH | Methanimine | 119.7 | 118.6 | 1.1 |
CCD/3-21G 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 | -2.7 |
Most positive difference | CH3CHNOH | Acetaldoxime | 7.9 |