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 |
CHONH2 | formamide | 112.7 | 111.5 | 1.2 |
CHONH2 | formamide | 112.7 | 111.5 | 1.2 |
CH2NOH | formaldoxime | 121.8 | 122.6 | -0.8 |
CH2NOH | formaldoxime | 115.6 | 116.7 | -1.1 |
CH3CHNOH | Acetaldoxime | 122.0 | 113.3 | 8.7 |
C4H5N | Pyrrole | 121.5 | 121.1 | 0.4 |
C3H3NO | Oxazole | 127.9 | 128.6 | -0.7 |
C3H3NO | Oxazole | 121.9 | 121.8 | 0.1 |
CH3NC | methyl isocyanide | 109.6 | 110.6 | -1.0 |
CH3NO | nitrosomethane | 111.1 | 111.7 | -0.6 |
CH3NO | nitrosomethane | 107.3 | 107.0 | 0.3 |
CH2NH | Methanimine | 123.4 | 125.8 | -2.4 |
CH2NH | Methanimine | 123.4 | 125.8 | -2.4 |
CH2NH | Methanimine | 119.7 | 118.6 | 1.1 |
CH2NH | Methanimine | 119.7 | 118.6 | 1.1 |
C2H6N2O2 | Dimethylnitroamine | 101.9 | 111.4 | -9.5 |
LSDA/6-31G(2df,p) for aHCN
Histogram of angle differences (in degrees) vs number of species
Differences greater than 14 are in the 14 bin. Differences less than -10 are in the -10 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H6N2O2 | Dimethylnitroamine | -9.5 |
Most positive difference | CH3CHNOH | Acetaldoxime | 8.7 |