Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3CONH2 | Acetamide | 122.9 | 123.1 | -0.2 |
CH3COOH | Acetic acid | 126.6 | 124.6 | 2.0 |
CH3COOH | Acetic acid | 110.6 | 113.3 | -2.7 |
CH3COCH3 | Acetone | 122.0 | 121.8 | 0.2 |
CH3CHO | Acetaldehyde | 123.9 | 124.4 | -0.5 |
C2H4O | Ethylene oxide | 59.2 | 58.9 | 0.3 |
ClCOClCO | Oxalyl chloride | 124.2 | 123.9 | 0.3 |
CH2CHCHO | Acrolein | 123.9 | 124.1 | -0.2 |
CH2CHCHO | Acrolein | 124.3 | 124.1 | 0.2 |
C3H6O | 2-Propen-1-ol | 111.8 | 108.3 | 3.5 |
C2H2O2 | Ethanedial | 121.2 | 121.1 | 0.1 |
C4H4O | Furan | 110.7 | 110.5 | 0.2 |
CH3CH2CHO | Propanal | 124.4 | 123.7 | 0.7 |
C4H8O2 | Ethyl acetate | 124.1 | 125.5 | -1.4 |
C4H8O2 | Ethyl acetate | 111.9 | 111.3 | 0.6 |
C4H8O2 | Ethyl acetate | 108.2 | 107.5 | 0.7 |
C2H2O4 | Oxalic Acid | 123.1 | 121.0 | 2.1 |
C3H3NO | Oxazole | 108.1 | 107.8 | 0.3 |
C3O2 | Carbon suboxide | 179.2 | 180.0 | -0.8 |
CH3OC2H5 | Ethane, methoxy- | 108.2 | 108.5 | -0.4 |
CH3COF | Acetyl fluoride | 128.4 | 129.4 | -1.1 |
C3H2O3 | vinylene carbonate | 108.7 | 108.6 | 0.1 |
CH3CH2O | Ethoxy radical | 114.4 | 115.0 | -0.6 |
C3H4O | Cyclopropanone | 147.7 | 147.3 | 0.4 |
CH3CH2OH | Ethanol | 107.8 | 107.7 | 0.1 |
M06-2X/aug-cc-pVTZ for aCCO
14 | ||||||||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3COOH | Acetic acid | -2.7 |
Most positive difference | C3H6O | 2-Propen-1-ol | 3.5 |