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 |
---|---|---|---|---|
H2CO | Formaldehyde | 121.9 | 122.3 | -0.4 |
HCOOH | Formic acid | 124.1 | 125.5 | -1.4 |
C2H4O | Ethylene oxide | 114.7 | 115.2 | -0.5 |
CH3CH2CHO | Propanal | 120.5 | 120.4 | 0.1 |
C4H8O2 | Ethyl acetate | 108.3 | 108.9 | -0.6 |
CH3OC2H5 | Ethane, methoxy- | 107.5 | 106.9 | 0.5 |
CH3OC2H5 | Ethane, methoxy- | 111.1 | 111.5 | -0.5 |
CH3OC2H5 | Ethane, methoxy- | 110.3 | 110.1 | 0.2 |
MP4=FULL/6-31G* for aHCO
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-1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCOOH | Formic acid | -1.4 |
Most positive difference | CH3OC2H5 | Ethane, methoxy- | 0.5 |