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 | 106.3 | 4.2 |
C3H8O2 | Propylene glycol | 108.0 | 108.8 | -0.8 |
CH3CH2OH | Ethanol | 105.4 | 110.3 | -4.9 |
HCOOH | Formic acid | 106.3 | 109.4 | -3.1 |
CF3COOH | trifluoroacetic acid | 107.0 | 110.7 | -3.7 |
C6H5OH | phenol | 109.0 | 110.6 | -1.6 |
C2H2O4 | Oxalic Acid | 104.4 | 109.7 | -5.3 |
C3H8O2 | 1,3-Propanediol | 109.0 | 108.8 | 0.2 |
C3H8O2 | 1,3-Propanediol | 97.0 | 110.3 | -13.3 |
CH2CHOH | ethenol | 108.3 | 110.9 | -2.6 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 111.0 | 8.3 |
HF/Def2TZVPP for aHOC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H8O2 | 1,3-Propanediol | -13.3 |
Most positive difference | HOCO+ | Hydrocarboxyl cation | 8.3 |