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 |
---|---|---|---|---|
HCOOH | Formic acid | 124.9 | 124.9 | 0.0 |
CH3COOH | Acetic acid | 123.0 | 121.6 | 1.4 |
CH3OCHO | methyl formate | 125.9 | 125.3 | 0.6 |
C4H2O3 | Maleic Anhydride | 122.6 | 122.7 | -0.1 |
C3H8O2 | Methane, dimethoxy- | 114.3 | 113.5 | 0.8 |
C3H6O3 | 1,3,5-Trioxane | 112.0 | 111.2 | 0.8 |
CO2 | Carbon dioxide | 180.0 | 180.0 | 0.0 |
C4H8O2 | Ethyl acetate | 124.0 | 122.7 | 1.3 |
C2H2O4 | Oxalic Acid | 125.0 | 125.1 | -0.1 |
CH2O2 | Dioxirane | 66.2 | 65.5 | 0.7 |
C4H8O2 | 1,3-Dioxane | 115.0 | 112.7 | 2.3 |
C3H2O3 | vinylene carbonate | 108.8 | 106.6 | 2.2 |
HOCO+ | Hydrocarboxyl cation | 174.4 | 173.4 | 1.0 |
C2H4O4 | Formic acid dimer | 126.2 | 125.8 | 0.4 |
B3LYP/LANL2DZ for aOCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | 5 | 5.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H2O4 | Oxalic Acid | -0.1 |
Most positive difference | C4H8O2 | 1,3-Dioxane | 2.3 |