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 | 125.3 | -0.3 |
H2NCH2COOH | Glycine | 111.5 | 111.7 | -0.2 |
CH3CH(NH2)COOH | Alanine | 125.6 | 113.6 | 12.0 |
CH3CH(NH2)COOH | Alanine | 110.3 | 123.1 | -12.8 |
C3H8O2 | Propylene glycol | 108.1 | 109.1 | -1.0 |
C4H10O | Ethoxy ethane | 108.4 | 108.5 | -0.1 |
CH3CONH2 | Acetamide | 122.9 | 122.3 | 0.6 |
CH3CH2OH | Ethanol | 107.8 | 107.8 | 0.0 |
CH3COOH | Acetic acid | 126.6 | 126.2 | 0.4 |
CH3COOH | Acetic acid | 110.6 | 111.4 | -0.8 |
CH3COCH3 | Acetone | 122.0 | 121.7 | 0.3 |
CH3CHO | Acetaldehyde | 123.9 | 124.7 | -0.8 |
C2H4O | Ethylene oxide | 59.2 | 59.1 | 0.1 |
CF3COOH | trifluoroacetic acid | 126.8 | 123.9 | 2.9 |
CF3COOH | trifluoroacetic acid | 111.1 | 110.0 | 1.1 |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 123.3 | 125.4 | -2.1 |
HOCH2COOH | Hydroxyacetic acid | 112.6 | 113.0 | -0.4 |
HOCH2COOH | Hydroxyacetic acid | 124.2 | 123.1 | 1.1 |
HOCH2COOH | Hydroxyacetic acid | 111.3 | 110.9 | 0.4 |
ClCOClCO | Oxalyl chloride | 124.2 | 124.5 | -0.3 |
C3H5ClO | Oxirane, (chloromethyl)- | 114.0 | 114.4 | -0.4 |
CH2CHCHO | Acrolein | 123.9 | 124.3 | -0.4 |
CH2CHCHO | Acrolein | 124.3 | 124.3 | -0.0 |
C3H6O | 2-Propen-1-ol | 111.8 | 108.4 | 3.4 |
CH2ClCHO | chloroacetaldehyde | 123.3 | 121.9 | 1.4 |
C2H2O2 | Ethanedial | 121.2 | 121.5 | -0.3 |
C4H2O3 | Maleic Anhydride | 129.2 | 129.7 | -0.5 |
C4H2O3 | Maleic Anhydride | 108.2 | 107.6 | 0.6 |
CH2CHOCHCH2 | Vinyl ether | 119.0 | 121.9 | -2.9 |
C4H4O | Furan | 110.7 | 110.5 | 0.2 |
C4H10O2 | Ethane, 1,2-dimethoxy- | 113.2 | 107.6 | 5.6 |
CH2C(CH3)OCH3 | 1-Propene, 2-methoxy- | 125.8 | 118.0 | 7.8 |
CH3CH2CHO | Propanal | 124.4 | 124.8 | -0.4 |
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 | 111.8 | 0.2 |
C2H2O4 | Oxalic Acid | 123.1 | 121.2 | 1.9 |
C3H3NO | Oxazole | 108.1 | 107.9 | 0.2 |
C4H6O2 | 2,3-Butanedione | 120.3 | 119.4 | 0.9 |
C4H8O2 | 1,3-Dioxolane, 2-methyl- | 105.2 | 103.7 | 1.5 |
C4H8O2 | 1,3-Dioxolane, 2-methyl- | 110.9 | 110.8 | 0.1 |
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 |
C4H8O2 | 1,3-Dioxane | 109.2 | 110.4 | -1.2 |
CH3OC2H5 | Ethane, methoxy- | 108.2 | 108.5 | -0.4 |
CH3CH(CH3)ONO | Isopropyl nitrite | 107.6 | 108.0 | -0.4 |
CH2CHOH | ethenol | 126.2 | 127.2 | -1.0 |
CH3COF | Acetyl fluoride | 128.4 | 129.0 | -0.6 |
C4H10O | Propane, 2-methoxy- | 113.7 | 112.6 | 1.1 |
C4H10O | Propane, 2-methoxy- | 107.7 | 112.6 | -4.9 |
C3H2O3 | vinylene carbonate | 108.7 | 108.7 | -0.1 |
C5H4O2 | 4-Cyclopentene-1,3-dione | 124.9 | 127.1 | -2.2 |
CH3CH2O | Ethoxy radical | 114.4 | 115.5 | -1.1 |
C3H4O | Cyclopropanone | 147.7 | 147.8 | -0.1 |
C3H4O | Methylketene | 180.0 | 179.9 | 0.1 |
B3LYP/6-31G* for aCCO
50 | ||||||||||||||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
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 | -12.8 |
Most positive difference | CH3CH(NH2)COOH | Alanine | 12.0 |