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 | 111.8 | 0.9 |
CHONH2 | formamide | 112.7 | 111.8 | 0.9 |
CH2NOH | formaldoxime | 121.8 | 122.4 | -0.6 |
CH2NOH | formaldoxime | 115.6 | 116.5 | -0.9 |
CH3CHNOH | Acetaldoxime | 122.0 | 113.0 | 9.0 |
C4H5N | Pyrrole | 121.5 | 121.4 | 0.1 |
C3H3NO | Oxazole | 127.9 | 128.6 | -0.7 |
C3H3NO | Oxazole | 121.9 | 121.7 | 0.2 |
CH3NC | methyl isocyanide | 109.6 | 110.3 | -0.7 |
CH3NO | nitrosomethane | 111.1 | 111.7 | -0.6 |
CH3NO | nitrosomethane | 107.3 | 106.7 | 0.6 |
CH2NH | Methanimine | 123.4 | 125.7 | -2.3 |
CH2NH | Methanimine | 123.4 | 125.7 | -2.3 |
CH2NH | Methanimine | 119.7 | 118.5 | 1.2 |
CH2NH | Methanimine | 119.7 | 118.5 | 1.2 |
C2H6N2O2 | Dimethylnitroamine | 101.9 | 112.1 | -10.2 |
LSDA/6-311G** 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.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
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 | -10.2 |
Most positive difference | CH3CHNOH | Acetaldoxime | 9.0 |