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
CH3CCH propyne 110.6 110.6 0.0
CH2CHF Ethene, fluoro- 120.9 118.8 2.1
CH2CHF Ethene, fluoro- 119.0 121.5 -2.5
CH2CHF Ethene, fluoro- 129.2 125.9 3.3
CH3CN Acetonitrile 109.4 109.9 -0.4
C2H4O Ethylene oxide 119.1 119.4 -0.3
C2H2O2 Ethanedial 112.2 115.2 -3.0
C2H4S Thiirane 117.9 118.0 -0.0
CH2CCH2 allene 120.9 120.9 0.0
CH2CO Ketene 118.7 119.1 -0.4
C2H Ethynyl radical 180.0 180.0 0.0
C2H3 vinyl 137.3 137.4 -0.1
C2H3 vinyl 121.5 121.3 0.2
HCCF Fluoroacetylene 180.0 180.0 0.0
C3H4 cyclopropene 149.9 150.1 -0.2
C3H4 cyclopropene 145.6 145.4 0.2
C3H4 cyclopropene 119.2 119.3 -0.1
C2H4F2 1,2-difluoroethane 111.3 108.7 2.6
C2H4F2 1,2-difluoroethane 108.4 109.7 -1.3
C2H4F2 1,2-difluoroethane 111.4 110.9 0.5

QCISD(T)=FULL/aug-cc-pVQZ for aHCC

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


Differences greater than 8 are in the 8 bin. Differences less than -4 are in the -4 bin.

histogram chart 12
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
-4 -3 -2 -1 0 1 2 3 4 5 6 7 8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H2O2 Ethanedial -3.0
Most positive difference CH2CHF Ethene, fluoro- 3.3