IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
H2NCH2COOH | Glycine | 113.0 | 115.5 | -2.5 |
CH3CH(NH2)COOH | Alanine | 110.1 | 109.2 | 0.9 |
CH3CONH2 | Acetamide | 115.1 | 114.6 | 0.5 |
CH3CSNH2 | Ethanethioamide | 114.8 | 113.7 | 1.1 |
C4H4N2O2 | Uracil | 115.5 | 113.6 | 1.9 |
CH3CH2NH2 | Ethylamine | 115.0 | 115.7 | -0.7 |
C2H5CN | ethyl cyanide | 178.8 | 178.0 | 0.8 |
C2H8N2 | Ethylenediamine | 110.2 | 115.6 | -5.4 |
CH3CHNOH | Acetaldoxime | 116.0 | 120.2 | -4.2 |
CH3CHNOH | Acetaldoxime | 116.0 | 128.1 | -12.1 |
C3H2N2 | Malononitrile | 178.6 | 178.1 | 0.5 |
C4H5N | Pyrrole | 107.7 | 107.8 | -0.1 |
C4H4N2 | Succinonitrile | 180.0 | 178.6 | 1.4 |
C3H4N2 | 1H-Pyrazole | 112.0 | 111.7 | 0.3 |
C3H4N2 | 1H-Pyrazole | 106.4 | 106.4 | -0.0 |
C2H2N2O | Furazan | 108.9 | 108.7 | 0.2 |
C3H3NO | Oxazole | 109.1 | 109.2 | -0.1 |
C4H4N2 | 1,3-Diazine | 121.2 | 122.2 | -1.0 |
CH(CN)3 | tricyanomethane | 177.0 | 178.5 | -1.5 |
C2N2 | Cyanogen | 180.0 | 180.0 | 0.0 |
C4H5N | (E)-2-Butenenitrile | 180.0 | 178.5 | 1.5 |
C4H5NO | Isoxazole, 5-methyl- | 112.5 | 111.7 | 0.8 |
C4H5NO | 3-Methylisoxazole | 118.8 | 121.0 | -2.2 |
C4H5NO | 3-Methylisoxazole | 112.5 | 110.8 | 1.7 |
MP3=FULL/6-31+G** for aCCN
Histogram of angle differences (in degrees) vs number of species
Differences greater than 10 are in the 10 bin. Differences less than -14 are in the -14 bin.
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CHNOH | Acetaldoxime | -12.1 |
Most positive difference | C4H4N2O2 | Uracil | 1.9 |