return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3Cl Methyl chloride 110.8 110.3 0.5
CH3SH Methanethiol 110.3 108.6 1.7
CH3CH2SH ethanethiol 109.3 108.2 1.1
CH2F2 Methane, difluoro- 112.8 113.0 -0.2
CH2CCl2 Ethene, 1,1-dichloro- 120.0 120.2 -0.2
CH3COCl Acetyl Chloride 108.6 110.7 -2.1
C2H4S Thiirane 115.8 115.8 0.0
CH2FCl fluorochloromethane 110.4 112.2 -1.8
H2CS Thioformaldehyde 116.5 116.3 0.2
H2CSe Selenoformaldehyde 117.9 116.9 1.0
CH3S thiomethoxy 108.9 43.5 65.5
CH2CS Thioketene 120.3 119.9 0.4
CH2Cl chloromethyl radical 122.6 124.1 -1.5
SiH2(CH3)2 dimethylsilane 108.1 108.1 -0.0
SiH2(CH3)2 dimethylsilane 107.8 108.1 -0.3
CH3SiH3 methyl silane 108.0 108.2 -0.2
Si(CH3)4 tetramethylsilane 109.8 107.9 1.9
CH3SCH3 Dimethyl sulfide 109.6 108.8 0.8
CH2Cl2 Methylene chloride 112.1 111.4 0.7
CH3CH2SH ethanethiol 106.6 108.4 -1.8
CH3CH2SH ethanethiol 106.6 97.1 9.5
CH3CH2SH ethanethiol 108.1 108.2 -0.1
CH3CH2SH ethanethiol 108.9 108.4 0.5
CH3CH2SH ethanethiol 108.9 108.9 -0.0
CH3CCl3 Ethane, 1,1,1-trichloro- 109.5 109.9 -0.4
CH2PH Phosphaethene 117.2 116.5 0.7

MP2=FULL/cc-pV(T+d)Z for aHCH

Histogram of angle differences (in degrees) vs number of species


Differences greater than 110 are in the 110 bin. Differences less than -10 are in the -10 bin.

histogram chart 25
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart
-10 0 10 20 30 40 50 60 70 80 90 100 110
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3COCl Acetyl Chloride -2.1
Most positive difference CH3S thiomethoxy 65.5