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 | 112.4 | 0.3 |
CHONH2 | formamide | 112.7 | 112.5 | 0.2 |
CH2NOH | formaldoxime | 121.8 | 122.4 | -0.6 |
CH2NOH | formaldoxime | 115.6 | 116.5 | -1.0 |
CH3CHNOH | Acetaldoxime | 122.0 | 113.0 | 9.0 |
C3H3NO | Oxazole | 127.9 | 128.7 | -0.8 |
C3H3NO | Oxazole | 121.9 | 121.9 | 0.0 |
CH3NO | nitrosomethane | 111.1 | 112.1 | -1.0 |
CH3NO | nitrosomethane | 107.3 | 106.6 | 0.6 |
LSDA/aug-cc-pVTZ for aHCN
Histogram of angle differences (in degrees) vs number of species
Differences greater than 10 are in the 10 bin. Differences less than -2 are in the -2 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3NO | nitrosomethane | -1.0 |
Most positive difference | CH3CHNOH | Acetaldoxime | 9.0 |