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 |
---|---|---|---|---|
CH3CH(NH2)COOH | Alanine | 125.6 | 113.6 | 12.0 |
CH3CH(NH2)COOH | Alanine | 110.3 | 123.5 | -13.2 |
C4H10O | Ethoxy ethane | 108.4 | 108.8 | -0.4 |
CH3CONH2 | Acetamide | 122.9 | 122.3 | 0.6 |
CH3CH2OH | Ethanol | 107.8 | 107.9 | -0.1 |
CH3COOH | Acetic acid | 126.6 | 126.1 | 0.5 |
CH3COOH | Acetic acid | 110.6 | 111.5 | -0.9 |
CH3COCH3 | Acetone | 122.0 | 121.7 | 0.3 |
CH3CHO | Acetaldehyde | 123.9 | 124.7 | -0.8 |
C2H4O | Ethylene oxide | 59.2 | 59.2 | 0.0 |
CF3COOH | trifluoroacetic acid | 126.8 | 123.7 | 3.1 |
CF3COOH | trifluoroacetic acid | 111.1 | 109.9 | 1.2 |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 123.3 | 125.4 | -2.1 |
CH3COCH2CH3 | 2-Butanone | 122.9 | 122.1 | 0.8 |
ClCOClCO | Oxalyl chloride | 124.2 | 124.7 | -0.5 |
CH2CHCHO | Acrolein | 123.9 | 124.4 | -0.5 |
CH2CHCHO | Acrolein | 124.3 | 124.4 | -0.1 |
C3H6O | 2-Propen-1-ol | 111.8 | 108.5 | 3.3 |
C2H2O2 | Ethanedial | 121.2 | 121.6 | -0.4 |
CH2CHOCHCH2 | Vinyl ether | 119.0 | 122.0 | -3.0 |
C4H4O | Furan | 110.7 | 110.5 | 0.2 |
CH3CH2CHO | Propanal | 124.4 | 125.0 | -0.6 |
C4H8O2 | Ethyl acetate | 124.1 | 125.5 | -1.4 |
C4H8O2 | Ethyl acetate | 111.9 | 111.0 | 0.9 |
C4H8O2 | Ethyl acetate | 108.2 | 107.6 | 0.6 |
C2H2O4 | Oxalic Acid | 123.1 | 121.4 | 1.7 |
C3H3NO | Oxazole | 108.1 | 107.9 | 0.2 |
C3H8O2 | 1,3-Propanediol | 108.0 | 113.1 | -5.1 |
C3H8O2 | 1,3-Propanediol | 112.0 | 108.4 | 3.6 |
C3O2 | Carbon suboxide | 179.2 | 180.0 | -0.8 |
CH3OC2H5 | Ethane, methoxy- | 108.2 | 108.8 | -0.7 |
CH2CHOH | ethenol | 126.2 | 127.1 | -0.9 |
CH3COF | Acetyl fluoride | 128.4 | 129.4 | -1.1 |
C3H2O3 | vinylene carbonate | 108.7 | 108.8 | -0.1 |
C3H4O | Cyclopropanone | 147.7 | 147.6 | 0.1 |
C3H4O | Methylketene | 180.0 | 179.5 | 0.5 |
B3LYPultrafine/cc-pVTZ for aCCO
30 | ||||||||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-15 | -10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | 35 | 40 | 45 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH(NH2)COOH | Alanine | -13.2 |
Most positive difference | CH3CH(NH2)COOH | Alanine | 12.0 |