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 110.8 110.8 -0.0
CH3CH2SH ethanethiol 108.9 108.8 0.1
CH3CH2SH ethanethiol 108.9 108.0 0.9
CH3CH2SH ethanethiol 108.1 108.1 -0.0
CH3CH2SH ethanethiol 106.6 96.9 9.7
CH3CH2SH ethanethiol 106.6 108.0 -1.4
CH3CH2SH ethanethiol 109.3 108.1 1.2
CH2Cl2 Methylene chloride 112.1 112.4 -0.3
H2CS Thioformaldehyde 116.5 115.5 1.1
H2CSe Selenoformaldehyde 117.9 116.4 1.5
CH2Cl chloromethyl radical 122.6 124.6 -2.0
CH2CS Thioketene 120.3 118.2 2.1
CH2PH Phosphaethene 117.2 115.3 1.9
C2H4S Thiirane 115.8 114.9 0.9
CH2F2 Methane, difluoro- 112.8 113.5 -0.7
CH3SH Methanethiol 110.3 108.9 1.4

BLYP/cc-pV(T+d)Z for aHCH

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


Differences greater than 9 are in the 9 bin. Differences less than -3 are in the -3 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-3 -2 -1 0 1 2 3 4 5 6 7 8 9
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2Cl chloromethyl radical -2.0
Most positive difference CH3CH2SH ethanethiol 9.7