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 | 111.5 | 5.5 |
C3H7NO | dimethylformamide | 117.0 | 111.5 | 5.5 |
C3H7NO | dimethylformamide | 110.1 | 107.9 | 2.2 |
C3H7NO | dimethylformamide | 110.1 | 107.9 | 2.2 |
HCN | Hydrogen cyanide | 180.0 | 180.0 | 0.0 |
HCN | Hydrogen cyanide | 180.0 | 180.0 | 0.0 |
HCN | Hydrogen cyanide | 180.0 | 180.0 | 0.0 |
CHONH2 | formamide | 112.7 | 111.6 | 1.1 |
CHONH2 | formamide | 112.7 | 111.6 | 1.1 |
CHONH2 | formamide | 112.7 | 111.6 | 1.1 |
CHONH2 | formamide | 112.7 | 111.6 | 1.1 |
CH2NOH | formaldoxime | 121.8 | 123.0 | -1.3 |
CH2NOH | formaldoxime | 115.6 | 116.7 | -1.2 |
N(CH3)3 | Trimethylamine | 111.7 | 113.3 | -1.6 |
N(CH3)3 | Trimethylamine | 110.1 | 109.9 | 0.2 |
CH3NO2 | Methane, nitro- | 107.2 | 106.8 | 0.4 |
CH3NO2 | Methane, nitro- | 107.2 | 106.8 | 0.4 |
CH3CHNOH | Acetaldoxime | 122.0 | 120.4 | 1.6 |
CH3CHNOH | Acetaldoxime | 122.0 | 113.1 | 8.9 |
C4H5N | Pyrrole | 121.5 | 121.0 | 0.5 |
C4H5N | Pyrrole | 121.5 | 121.0 | 0.5 |
CH3NHCH3 | Dimethylamine | 109.7 | 109.8 | -0.1 |
CH3NHCH3 | Dimethylamine | 108.2 | 109.4 | -1.2 |
CH3NHCH3 | Dimethylamine | 113.8 | 114.3 | -0.5 |
C2H5N | Aziridine | 118.3 | 118.9 | -0.7 |
C2H5N | Aziridine | 114.3 | 114.8 | -0.5 |
C3H4N2 | 1H-Pyrazole | 119.3 | 119.6 | -0.3 |
C3H4N2 | 1H-Pyrazole | 121.4 | 121.7 | -0.3 |
C3H3NO | Oxazole | 127.9 | 128.5 | -0.6 |
C3H3NO | Oxazole | 121.9 | 121.8 | 0.1 |
C4H4N2 | Pyridazine | 111.7 | 114.9 | -3.2 |
C4H4N2 | 1,3-Diazine | 117.9 | 116.5 | 1.4 |
C4H4N2 | Pyrazine | 117.9 | 117.1 | 0.8 |
CH3NC | methyl isocyanide | 109.6 | 110.1 | -0.5 |
CH3NO | nitrosomethane | 111.1 | 111.5 | -0.4 |
CH3NO | nitrosomethane | 107.3 | 107.0 | 0.3 |
CH2NH | Methanimine | 123.4 | 125.5 | -2.1 |
CH2NH | Methanimine | 123.4 | 125.5 | -2.1 |
CH2NH | Methanimine | 119.7 | 118.9 | 0.8 |
CH2NH | Methanimine | 119.7 | 118.9 | 0.8 |
C2H6N2O2 | Dimethylnitroamine | 101.9 | 112.3 | -10.4 |
B3LYP/6-31G(2df,p) for aHCN
Histogram of angle differences (in degrees) vs number of species
Differences greater than 12 are in the 12 bin. Differences less than -12 are in the -12 bin.
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H6N2O2 | Dimethylnitroamine | -10.4 |
Most positive difference | CH3CHNOH | Acetaldoxime | 8.9 |