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
H2CO Formaldehyde 116.1 116.5 -0.4
CH4 Methane 109.5 109.5 -0.0
CH3Br methyl bromide 111.2 110.8 0.4
C2H6 Ethane 108.0 107.8 0.2
C2H4 Ethylene 117.6 117.1 0.5
CH3Cl Methyl chloride 110.8 110.5 0.2
CH3CCH propyne 108.3 108.1 0.2
CH3CN Acetonitrile 109.5 109.1 0.4
CH3CHO Acetaldehyde 108.3 110.2 -1.9
CH3CH2SH ethanethiol 106.6 97.1 9.5
CH3CH2SH ethanethiol 108.9 109.0 -0.1
CH3CH2SH ethanethiol 108.9 108.3 0.6
CH3CH2SH ethanethiol 106.6 108.3 -1.8
CH3CH2SH ethanethiol 108.1 108.3 -0.2
CH3CH2SH ethanethiol 109.3 108.3 1.1
CH2Cl2 Methylene chloride 112.1 111.7 0.4
CH3SCH3 Dimethyl sulfide 109.6 109.1 0.5
C2H4O Ethylene oxide 116.8 116.2 0.5
C2H4S Thiirane 115.8 115.8 0.0
CH2CO Ketene 122.6 121.9 0.6
CH3F Methyl fluoride 110.2 110.1 0.1
H2CS Thioformaldehyde 116.5 116.1 0.4
CH2NH Methanimine 116.9 116.9 0.0
CH2- methylene anion 103.0 102.9 0.1
C3H4 cyclopropene 114.6 114.4 0.2
CH2Cl chloromethyl radical 122.6 124.1 -1.5
CH2CS Thioketene 120.3 119.4 0.9

MP3=FULL/daug-cc-pVTZ 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 18
histogram chart 16 histogram chart
histogram chart 14 histogram chart
histogram chart 12 histogram chart
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart histogram chart
histogram chart 2 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 CH3CHO Acetaldehyde -1.9
Most positive difference CH3CH2SH ethanethiol 9.5