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 110.8 110.6 0.2
CH3SH Methanethiol 110.3 108.8 1.5
CH3CH2SH ethanethiol 108.9 108.6 0.3
CH3CH2SH ethanethiol 108.9 108.0 0.9
CH3CH2SH ethanethiol 108.1 108.1 -0.0
CH3CH2SH ethanethiol 106.6 97.2 9.3
CH3CH2SH ethanethiol 106.6 108.0 -1.5
CH3CH2SH ethanethiol 109.3 108.1 1.2
CH2Cl2 Methylene chloride 112.1 111.9 0.2
CH2F2 Methane, difluoro- 112.8 113.1 -0.3
H2CS Thioformaldehyde 116.5 115.6 0.9
H2CSe Selenoformaldehyde 117.9 116.4 1.5
CH2CS Thioketene 120.3 118.6 1.7
CH2PH Phosphaethene 117.2 115.5 1.7
C2H4S Thiirane 115.8 114.9 0.9

B3LYPultrafine/cc-pV(T+d)Z for aHCH

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


Differences greater than 10 are in the 10 bin. Differences less than -2 are in the -2 bin.

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

  Species Name Difference (degrees)
Most negative difference CH3CH2SH ethanethiol -1.5
Most positive difference CH3CH2SH ethanethiol 9.3