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
CH3CCH propyne 110.6 110.4 0.2
CH2CHF Ethene, fluoro- 120.9 118.8 2.1
CH2CHF Ethene, fluoro- 119.0 121.7 -2.7
CH2CHF Ethene, fluoro- 129.2 126.4 2.8
CH3CN Acetonitrile 109.4 109.8 -0.3
CH3CHO Acetaldehyde 117.5 115.6 1.9
CH3CH2SH ethanethiol 110.2 110.6 -0.4
CH3CH2SH ethanethiol 109.7 110.9 -1.2
CH3CH2SH ethanethiol 110.6 110.2 0.4
C2H4O Ethylene oxide 119.1 119.4 -0.3
CH2CHCHO Acrolein 114.7 114.9 -0.2
CH2CHCHO Acrolein 122.4 122.6 -0.2
CH2CHCHO Acrolein 122.2 122.0 0.2
CH2CHCHO Acrolein 119.8 120.6 -0.8
CH2CHCHO Acrolein 117.3 117.2 0.1
CH2CHCHO Acrolein 115.5 114.9 0.6
CH2CHCHO Acrolein 121.0 122.6 -1.6
CH2CHCHO Acrolein 118.5 122.0 -3.5
CH2CHCHO Acrolein 121.6 120.6 1.0
CH2CHCHO Acrolein 117.6 117.2 0.4
C2H2O2 Ethanedial 112.2 115.4 -3.2
CH3CH2CHO Propanal 110.3 110.7 -0.4
CH3CH2CHO Propanal 111.9 106.9 5.0
CH3CH2CHO Propanal 115.1 115.4 -0.3
CH3CH2CHO Propanal 111.7 110.5 1.2
CH3CH2CHO Propanal 106.8 111.8 -5.0
C4H4Se selenophene 122.9 123.1 -0.2
C3H3NO Isoxazole 133.4 112.4 21.0
C2H4S Thiirane 117.9 118.0 -0.1
CH2CCH2 allene 120.9 120.9 -0.0
CH2CO Ketene 118.7 119.1 -0.4
C2H4F2 1,2-difluoroethane 111.4 111.2 0.2
C2H4F2 1,2-difluoroethane 108.4 110.1 -1.7
C2H4F2 1,2-difluoroethane 111.3 108.2 3.1
HCCF Fluoroacetylene 180.0 180.0 0.0
C3H4 cyclopropene 149.9 149.8 0.1
C3H4 cyclopropene 145.6 145.8 -0.2
C3H4 cyclopropene 119.2 119.3 -0.1

CCSD(T)=FULL/daug-cc-pVDZ for aHCC

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


Differences greater than 55 are in the 55 bin. Differences less than -5 are in the -5 bin.

histogram chart 35
histogram chart 30 histogram chart
histogram chart 25 histogram chart
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 histogram chart histogram chart
-5 0 5 10 15 20 25 30 35 40 45 50 55
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH2CHO Propanal -5.0
Most positive difference C3H3NO Isoxazole 21.0