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 110.9 110.7 0.2
C2H4 Ethylene 121.2 121.9 -0.7
C2H2 Acetylene 180.0 180.0 0.0
C2H5Br Ethyl bromide 112.2 109.9 2.3
C2H5Br Ethyl bromide 110.0 109.6 0.4
C3H6 Cyclopropane 117.9 118.1 -0.2
C6H5CN phenyl cyanide 120.4 120.5 -0.2
C6H5CN phenyl cyanide 120.0 119.6 0.4
CH2CHCHO Acrolein 114.7 114.7 0.0
CH2CHCHO Acrolein 115.5 114.7 0.8
CH2CHCHO Acrolein 122.4 121.2 1.2
CH2CHCHO Acrolein 121.0 121.2 -0.2
CH2CHCHO Acrolein 122.2 122.1 0.1
CH2CHCHO Acrolein 118.5 122.1 -3.6
CH2CHCHO Acrolein 119.8 121.3 -1.5
CH2CHCHO Acrolein 121.6 121.3 0.3
CH2CHCHO Acrolein 117.3 116.5 0.8
CH2CHCHO Acrolein 117.6 116.5 1.1
C3H2N2 Malononitrile 109.3 109.3 0.0
C2H5F fluoroethane 112.9 109.4 3.5
C2H5F fluoroethane 109.7 109.9 -0.2
C2H5F fluoroethane 110.4 110.5 -0.1
C2HF3 Trifluoroethylene 124.0 120.5 3.5
C3H8O2 1,3-Propanediol 109.0 110.3 -1.3
CH2CHOH ethenol 129.1 122.2 6.9
CH2CHOH ethenol 121.7 121.8 -0.1
CH2CHOH ethenol 119.5 121.1 -1.6
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 124.0 120.5 3.5
C2H2F2 Ethene, 1,2-difluoro-, (E)- 129.2 121.9 7.3
C4H6O Furan, 2,5-dihydro- 134.8 127.9 6.9
C3H5 Allyl radical 120.9 121.6 -0.7
C3H5 Allyl radical 117.7 117.8 -0.1
HCCF Fluoroacetylene 180.0 180.0 0.0
C6H6 Fulvene 126.4 127.1 -0.7
C6H6 Fulvene 124.7 123.7 1.0

CCD/STO-3G 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 14
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
histogram chart 2 histogram chart histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart 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 CH2CHCHO Acrolein -3.6
Most positive difference C2H2F2 Ethene, 1,2-difluoro-, (E)- 7.3