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 |
---|---|---|---|---|
C4H10O | Ethoxy ethane | 112.1 | 116.3 | -4.2 |
C2H4O | Ethylene oxide | 61.6 | 60.7 | 0.9 |
C6H5OCH3 | Anisole | 113.8 | 120.9 | -7.1 |
CH3OCHO | methyl formate | 114.8 | 119.5 | -4.7 |
C4H2O3 | Maleic Anhydride | 107.9 | 109.6 | -1.7 |
C3H8O2 | Methane, dimethoxy- | 114.6 | 116.7 | -2.1 |
C4H4O | Furan | 106.6 | 107.5 | -0.9 |
C4H10O2 | Ethane, 1,2-dimethoxy- | 110.7 | 116.0 | -5.3 |
C3H6O3 | 1,3,5-Trioxane | 109.5 | 113.4 | -3.9 |
CH3OCH3 | Dimethyl ether | 111.2 | 115.5 | -4.3 |
CH2C(CH3)OCH3 | 1-Propene, 2-methoxy- | 116.0 | 120.7 | -4.7 |
C4H8O2 | Ethyl acetate | 115.7 | 119.8 | -4.1 |
C5H10O | 2H-Pyran, tetrahydro- | 112.3 | 114.6 | -2.3 |
C3H3NO | Oxazole | 103.9 | 107.1 | -3.2 |
C4H8O2 | 1,3-Dioxane | 110.9 | 114.0 | -3.1 |
CH3OC2H5 | Ethane, methoxy- | 111.7 | 115.9 | -4.2 |
C4H10O | Propane, 2-methoxy- | 112.5 | 119.9 | -7.4 |
C5H12O | Butane, 1-methoxy- | 118.9 | 115.9 | 3.0 |
C3H2O3 | vinylene carbonate | 106.9 | 108.3 | -1.4 |
HF/CEP-121G for aCOC
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0 | ||||||||||||||||||||||||||||||||||||||||
-8 | -7 | -6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C4H10O | Propane, 2-methoxy- | -7.4 |
Most positive difference | C5H12O | Butane, 1-methoxy- | 3.0 |