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
CH4 Methane 109.5 109.5 -0.0
CH3Br methyl bromide 111.2 110.9 0.3
CH3NH2 methyl amine 108.4 108.2 0.2
CH3SH Methanethiol 110.3 108.9 1.4
CH2Br2 dibromomethane 110.9 111.7 -0.8
CH3CCH propyne 108.3 108.3 -0.1
CH2CHF Ethene, fluoro- 120.1 119.7 0.4
CH3CN Acetonitrile 109.5 109.1 0.4
CH2Cl2 Methylene chloride 112.1 111.7 0.4
CH2F2 Methane, difluoro- 112.8 113.3 -0.5
CH3SCH3 Dimethyl sulfide 109.6 109.0 0.6
C2H4O Ethylene oxide 116.8 116.1 0.6
C2H4S Thiirane 115.8 115.6 0.2
CH2CCH2 allene 118.2 118.2 -0.0
CH2CO Ketene 122.6 121.7 0.8
CH3F Methyl fluoride 110.2 110.1 0.1
C2H4F2 1,2-difluoroethane 110.0 109.7 0.3
H2CS Thioformaldehyde 116.5 116.4 0.1
CH2NH Methanimine 116.9 117.0 -0.1
CH3 Methyl radical 120.0 120.0 0.0
CH2 Methylene 135.5 133.8 1.7
CH2 Methylene 102.4 133.8 -31.5
C3H4 cyclopropene 114.6 114.3 0.3
H2CSe Selenoformaldehyde 117.9 116.7 1.3
CH2Cl chloromethyl radical 122.6 124.3 -1.7
CH2CS Thioketene 120.3 119.6 0.7

QCISD(T)=FULL/aug-cc-pVQZ 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 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
-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 -31.5
Most positive difference CH2 Methylene 1.7