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 | 105.0 | 5.5 |
C3H8O2 | Propylene glycol | 108.0 | 105.7 | 2.3 |
CH3CH2OH | Ethanol | 105.4 | 107.9 | -2.5 |
HCOOH | Formic acid | 106.3 | 106.7 | -0.4 |
C4H10O | Ethanol, 1,1-dimethyl- | 108.0 | 65.7 | 42.3 |
CF3COOH | trifluoroacetic acid | 107.0 | 109.9 | -2.9 |
C6H5OH | phenol | 109.0 | 108.4 | 0.6 |
C2H2O4 | Oxalic Acid | 104.4 | 107.2 | -2.8 |
C3H8O2 | 1,3-Propanediol | 109.0 | 105.6 | 3.4 |
C3H8O2 | 1,3-Propanediol | 97.0 | 108.9 | -11.9 |
CH2CHOH | ethenol | 108.3 | 109.2 | -0.9 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 119.7 | -0.3 |
B97D3/cc-pVTZ for aHOC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-15 | -10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | 35 | 40 | 45 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H8O2 | 1,3-Propanediol | -11.9 |
Most positive difference | C4H10O | Ethanol, 1,1-dimethyl- | 42.3 |