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
C2H5Br Ethyl bromide 112.2 112.2 -0.0
C2H5Br Ethyl bromide 110.0 109.5 0.5
CH3CCH propyne 110.6 110.6 0.0
CH2CHF Ethene, fluoro- 120.9 118.7 2.2
CH2CHF Ethene, fluoro- 119.0 121.4 -2.4
CH2CHF Ethene, fluoro- 129.2 125.8 3.4
CH3CN Acetonitrile 109.4 109.9 -0.5
CH3CHO Acetaldehyde 117.5 115.3 2.2
CH3CH2SH ethanethiol 110.2 110.6 -0.4
CH3CH2SH ethanethiol 109.7 110.8 -1.1
CH3CH2SH ethanethiol 110.6 110.2 0.4
C2H4O Ethylene oxide 119.1 119.3 -0.2
CH3CHF2 Ethane, 1,1-difluoro- 111.0 109.0 2.0
CH3CH2CH2CH3 Butane 111.0 109.1 1.9
CH2CHCHO Acrolein 114.7 114.6 0.1
CH2CHCHO Acrolein 115.5 114.6 0.9
CH2CHCHO Acrolein 122.4 122.6 -0.2
CH2CHCHO Acrolein 121.0 122.6 -1.6
CH2CHCHO Acrolein 122.2 122.2 0.0
CH2CHCHO Acrolein 118.5 122.2 -3.7
CH2CHCHO Acrolein 119.8 120.4 -0.6
CH2CHCHO Acrolein 121.6 120.4 1.2
CH2CHCHO Acrolein 117.3 117.1 0.2
CH2CHCHO Acrolein 117.6 117.1 0.5
C2H2O2 Ethanedial 112.2 115.1 -2.9
C4H8 cyclobutane 119.9 118.0 1.9
C4H8 cyclobutane 130.7 110.9 19.8
C2H2N2O Furazan 130.2 130.1 0.0
C2H4S Thiirane 117.9 117.9 0.1
CH(CN)3 tricyanomethane 106.6 107.6 -1.0
CH2CCH2 allene 120.9 120.9 0.0
CH2CO Ketene 118.7 119.1 -0.4
C2H4F2 1,2-difluoroethane 111.4 110.3 1.1
C2H4F2 1,2-difluoroethane 108.4 110.6 -2.2
C2H4F2 1,2-difluoroethane 111.3 109.7 1.6
C2H Ethynyl radical 180.0 180.0 0.0
C2H3 vinyl 137.3 137.5 -0.2
C2H3 vinyl 121.5 121.3 0.2
HCCF Fluoroacetylene 180.0 180.0 0.0
C3H4 cyclopropene 149.9 150.0 -0.1
C3H4 cyclopropene 145.6 145.5 0.1
C3H4 cyclopropene 119.2 119.3 -0.1
C5H6 Propellane 116.9 117.0 -0.1

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

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


Differences greater than 20 are in the 20 bin. Differences less than -4 are in the -4 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
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-4 -2 0 2 4 6 8 10 12 14 16 18 20
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2CHCHO Acrolein -3.7
Most positive difference C4H8 cyclobutane 19.8