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 |
---|---|---|---|---|
H2NCH2COOH | Glycine | 125.0 | 126.1 | -1.1 |
H2NCH2COOH | Glycine | 111.5 | 111.1 | 0.4 |
CH3CH(NH2)COOH | Alanine | 125.6 | 113.8 | 11.8 |
CH3CH(NH2)COOH | Alanine | 110.3 | 123.4 | -13.1 |
C3H8O2 | Propylene glycol | 108.1 | 110.1 | -2.0 |
C4H10O | Ethoxy ethane | 108.4 | 108.6 | -0.2 |
CH3CONH2 | Acetamide | 122.9 | 122.4 | 0.5 |
CH3CH2OH | Ethanol | 107.8 | 107.7 | 0.1 |
CH3COOH | Acetic acid | 126.6 | 126.4 | 0.2 |
CH3COOH | Acetic acid | 110.6 | 111.4 | -0.8 |
CH3COCH3 | Acetone | 122.0 | 121.6 | 0.4 |
CH3CHO | Acetaldehyde | 123.9 | 124.8 | -0.9 |
C2H4O | Ethylene oxide | 59.2 | 59.5 | -0.3 |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 123.3 | 125.5 | -2.2 |
ClCOClCO | Oxalyl chloride | 124.2 | 125.3 | -1.1 |
C3H5ClO | Oxirane, (chloromethyl)- | 114.0 | 114.2 | -0.2 |
CH2CHCHO | Acrolein | 123.9 | 124.3 | -0.4 |
CH2CHCHO | Acrolein | 124.3 | 124.3 | 0.0 |
C2H2O2 | Ethanedial | 121.2 | 121.6 | -0.4 |
CH2CHOCHCH2 | Vinyl ether | 119.0 | 121.6 | -2.6 |
C4H4O | Furan | 110.7 | 110.3 | 0.4 |
C4H10O2 | Ethane, 1,2-dimethoxy- | 113.2 | 107.5 | 5.7 |
CH2C(CH3)OCH3 | 1-Propene, 2-methoxy- | 125.8 | 117.5 | 8.3 |
CH3CH2CHO | Propanal | 124.4 | 125.2 | -0.8 |
C4H8O2 | Ethyl acetate | 124.1 | 125.6 | -1.5 |
C4H8O2 | Ethyl acetate | 111.9 | 110.8 | 1.1 |
C4H8O2 | Ethyl acetate | 108.2 | 107.4 | 0.8 |
C5H10O | 2H-Pyran, tetrahydro- | 112.0 | 111.9 | 0.1 |
C2H2O4 | Oxalic Acid | 123.1 | 121.8 | 1.3 |
C4H8O2 | 1,3-Dioxolane, 2-methyl- | 105.2 | 104.4 | 0.8 |
C4H8O2 | 1,3-Dioxolane, 2-methyl- | 110.9 | 110.8 | 0.1 |
C3O2 | Carbon suboxide | 179.2 | 180.0 | -0.8 |
CH3CH(CH3)ONO | Isopropyl nitrite | 107.6 | 108.1 | -0.5 |
CH3COF | Acetyl fluoride | 128.4 | 130.3 | -1.9 |
C5H10O | 2-Butanone, 3-methyl- | 120.8 | 120.8 | -0.0 |
C4H10O | Propane, 2-methoxy- | 113.7 | 112.5 | 1.2 |
C4H10O | Propane, 2-methoxy- | 107.7 | 112.5 | -4.8 |
C3H2O3 | vinylene carbonate | 108.7 | 109.0 | -0.3 |
C3H4O | Cyclopropanone | 147.7 | 147.5 | 0.2 |
BLYP/aug-cc-pVDZ for aCCO
35 | ||||||||||||||||||||||||||||||||||||||||
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 | -13.1 |
Most positive difference | CH3CH(NH2)COOH | Alanine | 11.8 |