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 | 106.3 | 105.1 | 1.2 |
CH3OH | Methyl alcohol | 108.9 | 106.2 | 2.6 |
CF3COOH | trifluoroacetic acid | 107.0 | 109.7 | -2.7 |
HOCH2COOH | Hydroxyacetic acid | 105.5 | 105.5 | 0.0 |
HOCH2COOH | Hydroxyacetic acid | 105.2 | 104.4 | 0.8 |
C3H6O | 2-Propen-1-ol | 107.3 | 105.6 | 1.7 |
C2H2O4 | Oxalic Acid | 104.4 | 104.7 | -0.3 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 115.4 | 4.0 |
QCISD(T)/cc-pVDZ for aHOC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CF3COOH | trifluoroacetic acid | -2.7 |
Most positive difference | HOCO+ | Hydrocarboxyl cation | 4.0 |