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 |
---|---|---|---|---|
H2NCH2COOH | Glycine | 110.5 | 107.6 | 2.9 |
C3H8O2 | Propylene glycol | 108.0 | 51.1 | 56.9 |
CH3CH2OH | Ethanol | 105.4 | 108.8 | -3.4 |
HCOOH | Formic acid | 106.3 | 108.0 | -1.7 |
CH3OH | Methyl alcohol | 108.9 | 108.6 | 0.2 |
C4H10O | Ethanol, 1,1-dimethyl- | 108.0 | 65.7 | 42.3 |
CF3COOH | trifluoroacetic acid | 107.0 | 109.9 | -2.9 |
C3H6O | 2-Propen-1-ol | 107.3 | 108.4 | -1.1 |
C6H5OH | phenol | 109.0 | 109.7 | -0.7 |
C2H2O4 | Oxalic Acid | 104.4 | 107.8 | -3.4 |
CH2CHOH | ethenol | 108.3 | 109.7 | -1.4 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 121.9 | -2.5 |
B3LYP/TZVP for aHOC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-10 | 0 | 10 | 20 | 30 | 40 | 50 | 60 | 70 | 80 | 90 | 100 | 110 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2OH | Ethanol | -3.4 |
Most positive difference | C3H8O2 | Propylene glycol | 56.9 |