Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3CH2OH | Ethanol | 107.8 | 107.1 | 0.7 |
CH3CHO | Acetaldehyde | 123.9 | 124.2 | -0.3 |
C2H4O | Ethylene oxide | 59.2 | 59.3 | -0.1 |
CF3COOH | trifluoroacetic acid | 126.8 | 123.9 | 2.9 |
CF3COOH | trifluoroacetic acid | 111.1 | 109.6 | 1.5 |
HOCH2COOH | Hydroxyacetic acid | 112.6 | 112.4 | 0.2 |
HOCH2COOH | Hydroxyacetic acid | 124.2 | 123.7 | 0.5 |
HOCH2COOH | Hydroxyacetic acid | 111.3 | 110.8 | 0.5 |
ClCOClCO | Oxalyl chloride | 124.2 | 123.6 | 0.6 |
CH2CHCHO | Acrolein | 123.9 | 123.8 | 0.1 |
CH2CHCHO | Acrolein | 124.3 | 123.8 | 0.5 |
C3H6O | 2-Propen-1-ol | 111.8 | 107.5 | 4.3 |
C2H2O2 | Ethanedial | 121.2 | 121.1 | 0.1 |
CH3CH2CHO | Propanal | 124.4 | 124.2 | 0.2 |
C4H8O2 | Ethyl acetate | 124.1 | 125.8 | -1.7 |
C4H8O2 | Ethyl acetate | 111.9 | 110.6 | 1.3 |
C4H8O2 | Ethyl acetate | 108.2 | 106.7 | 1.5 |
C2H2O4 | Oxalic Acid | 123.1 | 121.1 | 2.0 |
C3H3NO | Oxazole | 108.1 | 108.0 | 0.1 |
C3H8O2 | 1,3-Propanediol | 108.0 | 11.9 | 96.1 |
C3H8O2 | 1,3-Propanediol | 112.0 | 28.9 | 83.1 |
C3O2 | Carbon suboxide | 179.2 | 180.0 | -0.8 |
CH3OC2H5 | Ethane, methoxy- | 108.2 | 107.8 | 0.3 |
CH3COF | Acetyl fluoride | 128.4 | 129.1 | -0.7 |
C3H2O3 | vinylene carbonate | 108.7 | 108.7 | -0.1 |
CH3CH2O | Ethoxy radical | 114.4 | 114.1 | 0.3 |
C3H4O | Cyclopropanone | 147.7 | 147.8 | -0.1 |
CCSD(T)/6-31G* for aCCO
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-10 | 0 | 10 | 20 | 30 | 40 | 50 | 60 | 70 | 80 | 90 | 100 | 110 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C4H8O2 | Ethyl acetate | -1.7 |
Most positive difference | C3H8O2 | 1,3-Propanediol | 96.1 |