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 116.1 116.2 -0.0
CH4 Methane 109.5 109.5 -0.0
C2H6 Ethane 108.0 107.6 0.4
C2H4 Ethylene 117.6 117.3 0.3
CH3Cl Methyl chloride 110.8 110.3 0.5
CH3SH Methanethiol 110.3 108.7 1.6
CH3CH2SH ethanethiol 108.9 111.4 -2.5
CH3CH2SH ethanethiol 108.9 107.2 1.7
CH3CH2SH ethanethiol 108.1 108.0 0.1
CH3CH2SH ethanethiol 106.6 107.2 -0.6
CH3CH2SH ethanethiol 106.6 107.2 -0.6
CH3CH2SH ethanethiol 109.3 108.0 1.3
CH3CH2SH ethanethiol 106.9 107.9 -1.0
CH2Cl2 Methylene chloride 112.1 111.4 0.7
CH2F2 Methane, difluoro- 112.8 113.0 -0.2
C2H4O Ethylene oxide 116.8 116.2 0.6
CH2NN diazomethane 126.0 126.3 -0.3
CH2CCH2 allene 118.2 118.4 -0.2
H2CS Thioformaldehyde 116.5 116.1 0.4
CH2 Methylene 135.5 132.9 2.6
CH2 Methylene 102.4 132.9 -30.5
CH2Cl chloromethyl radical 122.6 124.1 -1.5
CH3 Methyl radical 120.0 120.0 -0.0

MP2=FULL/cc-pCVTZ for aHCH

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


Differences greater than 25 are in the 25 bin. Differences less than -35 are in the -35 bin.

histogram chart 20
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-35 -30 -25 -20 -15 -10 -5 0 5 10 15 20 25
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2 Methylene -30.5
Most positive difference CH2 Methylene 2.6