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 | 112.5 | 0.2 |
CHONH2 | formamide | 112.7 | 112.5 | 0.2 |
CH2NOH | formaldoxime | 121.8 | 122.3 | -0.6 |
CH2NOH | formaldoxime | 115.6 | 116.6 | -1.1 |
N(CH3)3 | Trimethylamine | 111.7 | 112.5 | -0.8 |
N(CH3)3 | Trimethylamine | 110.1 | 109.6 | 0.5 |
CH3NO2 | Methane, nitro- | 107.2 | 106.9 | 0.3 |
CH3NO2 | Methane, nitro- | 107.2 | 106.6 | 0.6 |
CH3CHNOH | Acetaldoxime | 122.0 | 120.3 | 1.7 |
C4H5N | Pyrrole | 121.5 | 121.2 | 0.3 |
CH3NHCH3 | Dimethylamine | 109.7 | 109.7 | -0.0 |
CH3NHCH3 | Dimethylamine | 108.2 | 109.2 | -1.0 |
CH3NHCH3 | Dimethylamine | 113.8 | 113.7 | 0.1 |
C3H3NO | Oxazole | 127.9 | 128.2 | -0.3 |
C3H3NO | Oxazole | 121.9 | 122.0 | -0.1 |
CH3NC | methyl isocyanide | 109.6 | 109.4 | 0.2 |
CH3NO | nitrosomethane | 111.1 | 111.1 | 0.0 |
CH3NO | nitrosomethane | 107.3 | 107.0 | 0.3 |
CH2NH | Methanimine | 123.4 | 124.5 | -1.1 |
CH2NH | Methanimine | 123.4 | 124.3 | -0.9 |
CH2NH | Methanimine | 119.7 | 119.1 | 0.6 |
CH2NH | Methanimine | 119.7 | 118.8 | 0.9 |
CCSD=FULL/aug-cc-pVTZ for aHCN
Histogram of angle differences (in degrees) vs number of species
Differences greater than 4.5 are in the 4.5 bin. Differences less than -1.5 are in the -1.5 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2NH | Methanimine | -1.1 |
Most positive difference | CH3CHNOH | Acetaldoxime | 1.7 |