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 | 125.1 | -0.2 |
CH3COOH | Acetic acid | 123.0 | 122.4 | 0.6 |
CH3OCHO | methyl formate | 125.9 | 126.1 | -0.2 |
C4H2O3 | Maleic Anhydride | 122.6 | 123.0 | -0.4 |
C3H8O2 | Methane, dimethoxy- | 114.3 | 114.5 | -0.2 |
C3H6O3 | 1,3,5-Trioxane | 112.0 | 111.4 | 0.6 |
CO2 | Carbon dioxide | 180.0 | 180.0 | 0.0 |
C4H8O2 | Ethyl acetate | 124.0 | 123.5 | 0.5 |
C2H2O4 | Oxalic Acid | 125.0 | 125.2 | -0.2 |
CH2O2 | Dioxirane | 66.2 | 64.9 | 1.3 |
C4H8O2 | 1,3-Dioxane | 115.0 | 113.3 | 1.7 |
C3H2O3 | vinylene carbonate | 108.8 | 107.8 | 1.0 |
HOCO+ | Hydrocarboxyl cation | 174.4 | 132.2 | 42.2 |
C2H4O4 | Formic acid dimer | 126.2 | 126.5 | -0.3 |
TPSSh/cc-pVTZ for aOCO
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | 35 | 40 | 45 | 50 | 55 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C4H2O3 | Maleic Anhydride | -0.4 |
Most positive difference | HOCO+ | Hydrocarboxyl cation | 42.2 |