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

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Species Name Experimental Angle Calculated Angle Difference
CH3CSNH2 Ethanethioamide 113.8 110.2 3.6
C2H6 Ethane 110.9 111.2 -0.3
C2H4 Ethylene 121.2 121.5 -0.3
CH3CCH propyne 110.6 110.6 0.0
CH2CHF Ethene, fluoro- 120.9 119.0 1.9
CH2CHF Ethene, fluoro- 119.0 121.4 -2.4
CH2CHF Ethene, fluoro- 129.2 125.9 3.3
CH3CN Acetonitrile 109.4 109.8 -0.4
CH3CHO Acetaldehyde 117.5 115.6 1.9
C2H4O Ethylene oxide 119.1 119.4 -0.3
CH2CHCHO Acrolein 114.7 115.0 -0.3
CH2CHCHO Acrolein 115.5 115.0 0.5
CH2CHCHO Acrolein 122.4 122.6 -0.2
CH2CHCHO Acrolein 121.0 122.6 -1.6
CH2CHCHO Acrolein 122.2 122.1 0.1
CH2CHCHO Acrolein 118.5 122.1 -3.6
CH2CHCHO Acrolein 119.8 120.7 -0.9
CH2CHCHO Acrolein 121.6 120.7 0.9
CH2CHCHO Acrolein 117.3 116.9 0.4
CH2CHCHO Acrolein 117.6 116.9 0.7
C2H2O2 Ethanedial 112.2 115.3 -3.1
C3H3NO Isoxazole 133.4 111.8 21.6
CH2CCH2 allene 120.9 120.9 0.0
CH2CO Ketene 118.7 119.0 -0.3
C2H4F2 1,2-difluoroethane 111.4 110.9 0.5
C2H4F2 1,2-difluoroethane 108.4 109.6 -1.2
C2H4F2 1,2-difluoroethane 111.3 108.7 2.6
HCCF Fluoroacetylene 180.0 180.0 0.0
C3H4 cyclopropene 149.9 149.9 -0.1
C3H4 cyclopropene 145.6 145.4 0.1
C3H4 cyclopropene 119.2 119.4 -0.2
CH3CHS Thioacetaldehyde 119.4 115.1 4.3
CH3CHS Thioacetaldehyde 111.2 111.3 -0.1
CH3CHS Thioacetaldehyde 110.1 109.7 0.4

CCD/daug-cc-pVTZ 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 30
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 CH2CHCHO Acrolein -3.6
Most positive difference C3H3NO Isoxazole 21.6