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 |
---|---|---|---|---|
CH3CHO | Acetaldehyde | 123.9 | 124.8 | -0.9 |
CF3COOH | trifluoroacetic acid | 126.8 | 124.1 | 2.7 |
CF3COOH | trifluoroacetic acid | 111.1 | 109.4 | 1.7 |
ClCOClCO | Oxalyl chloride | 124.2 | 124.9 | -0.7 |
C3H6O | 2-Propen-1-ol | 111.8 | 108.6 | 3.2 |
C2H2O2 | Ethanedial | 121.2 | 121.6 | -0.4 |
C4H8O2 | Ethyl acetate | 124.1 | 126.2 | -2.1 |
C4H8O2 | Ethyl acetate | 111.9 | 110.9 | 1.0 |
C4H8O2 | Ethyl acetate | 108.2 | 107.7 | 0.5 |
C2H2O4 | Oxalic Acid | 123.1 | 120.4 | 2.7 |
C3H3NO | Oxazole | 108.1 | 108.1 | -0.0 |
C3H8O2 | 1,3-Propanediol | 108.0 | 112.4 | -4.4 |
C3H8O2 | 1,3-Propanediol | 112.0 | 108.0 | 4.0 |
C3O2 | Carbon suboxide | 179.2 | 180.0 | -0.8 |
C4H8O2 | 1,3-Dioxane | 109.2 | 110.4 | -1.2 |
CH3OC2H5 | Ethane, methoxy- | 108.2 | 108.8 | -0.7 |
CH3CH(CH3)ONO | Isopropyl nitrite | 107.6 | 108.2 | -0.6 |
CH2CHOH | ethenol | 126.2 | 127.1 | -0.9 |
C5H10O | 2-Butanone, 3-methyl- | 120.8 | 122.0 | -1.2 |
C5H4O2 | 4-Cyclopentene-1,3-dione | 124.9 | 127.3 | -2.4 |
CH3CH2O | Ethoxy radical | 114.4 | 118.2 | -3.8 |
C3H4O | Methylketene | 180.0 | 179.9 | 0.1 |
C3H4O | Cyclopropanone | 147.7 | 147.9 | -0.2 |
C4H10O | Propane, 2-methoxy- | 107.7 | 112.3 | -4.6 |
C4H10O | Propane, 2-methoxy- | 113.7 | 112.3 | 1.4 |
CH3COF | Acetyl fluoride | 128.4 | 128.9 | -0.6 |
C4H8O2 | 1,3-Dioxolane, 2-methyl- | 110.9 | 110.3 | 0.6 |
C4H8O2 | 1,3-Dioxolane, 2-methyl- | 105.2 | 103.8 | 1.4 |
LSDA/6-31G(2df,p) for aCCO
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0 | ||||||||||||||||||||||||||||||||||||||||
-5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C4H10O | Propane, 2-methoxy- | -4.6 |
Most positive difference | C3H8O2 | 1,3-Propanediol | 4.0 |