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
C2H6 Ethane 110.9 111.1 -0.2
C2H4 Ethylene 121.2 121.5 -0.3
CH2CHF Ethene, fluoro- 120.9 118.8 2.1
CH2CHF Ethene, fluoro- 119.0 121.5 -2.5
CH2CHF Ethene, fluoro- 129.2 125.7 3.5
CH3CHO Acetaldehyde 117.5 115.4 2.1
CH3CH2SH ethanethiol 110.2 110.4 -0.2
CH3CH2SH ethanethiol 109.7 110.9 -1.2
CH3CH2SH ethanethiol 110.6 110.1 0.5
C2H4O Ethylene oxide 119.1 119.4 -0.3
C2H2O2 Ethanedial 112.2 115.1 -2.9
CH2CCH2 allene 120.9 121.0 -0.1
CH2CO Ketene 118.7 119.1 -0.3
C2H4F2 1,2-difluoroethane 111.4 110.8 0.6
C2H4F2 1,2-difluoroethane 108.4 109.8 -1.4
C2H4F2 1,2-difluoroethane 111.3 108.6 2.7
HCCF Fluoroacetylene 180.0 180.0 0.0
CH3CHS Thioacetaldehyde 119.4 115.1 4.3
CH3CHS Thioacetaldehyde 111.2 111.1 0.1
CH3CHS Thioacetaldehyde 110.1 109.8 0.3
C3H4 cyclopropene 119.2 119.3 -0.1
C3H4 cyclopropene 145.6 145.4 0.2
C3H4 cyclopropene 149.9 150.0 -0.1
CH3CN Acetonitrile 109.4 109.9 -0.4
CH3CCH propyne 110.6 110.8 -0.2

CCSD=FULL/daug-cc-pVTZ for aHCC

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 16
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 2 histogram chart
histogram chart 0 histogram chart 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 C2H2O2 Ethanedial -2.9
Most positive difference CH3CHS Thioacetaldehyde 4.3