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 | 116.1 | 116.2 | -0.0 |
CH4 | Methane | 109.5 | 109.5 | -0.0 |
C2H6 | Ethane | 108.0 | 107.6 | 0.4 |
C2H4 | Ethylene | 117.6 | 116.6 | 1.0 |
C2H5I | Ethyl iodide | 109.9 | 109.1 | 0.8 |
C2H5I | Ethyl iodide | 109.3 | 108.2 | 1.1 |
C2H5I | Ethyl iodide | 107.9 | 108.2 | -0.3 |
CH2I2 | Diiodomethane | 111.6 | 110.9 | 0.7 |
C3H6 | Cyclopropane | 114.5 | 114.4 | 0.1 |
CH2FI | fluoroiodomethane | 113.0 | 112.3 | 0.7 |
CCSD=FULL/6-311G* for aHCH
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-0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | 2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H5I | Ethyl iodide | -0.3 |
Most positive difference | C2H5I | Ethyl iodide | 1.1 |