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 | 115.8 | 0.4 |
CH4 | Methane | 109.5 | 109.5 | -0.0 |
CH3Br | methyl bromide | 111.2 | 110.6 | 0.5 |
C2H6 | Ethane | 108.0 | 107.8 | 0.2 |
C2H4 | Ethylene | 117.6 | 116.8 | 0.8 |
CH3I | methyl iodide | 111.4 | 110.8 | 0.6 |
CH2Br2 | dibromomethane | 110.9 | 111.4 | -0.5 |
CH2I2 | Diiodomethane | 111.6 | 110.8 | 0.8 |
C3H6 | Cyclopropane | 114.5 | 114.6 | -0.1 |
C3H2N2 | Malononitrile | 106.9 | 108.1 | -1.1 |
CH2FI | fluoroiodomethane | 113.0 | 112.1 | 0.9 |
CID/6-311G** for aHCH
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0 | ||||||||||||||||||||||||||||||||||||||||
-1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H2N2 | Malononitrile | -1.1 |
Most positive difference | CH2FI | fluoroiodomethane | 0.9 |