return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3COCH3 Acetone 110.5 110.1 0.4
C6H6 Benzene 120.0 120.0 -0.0
C2H6 Ethane 110.9 111.4 -0.5
C2H4 Ethylene 121.2 121.6 -0.4
C2H2 Acetylene 180.0 180.0 0.0
C2H5Br Ethyl bromide 112.2 112.4 -0.2
C2H5Br Ethyl bromide 110.0 109.1 0.9
C3H8 Propane 111.8 111.6 0.2
C3H8 Propane 110.6 111.0 -0.4
C3H8 Propane 109.5 109.4 0.1
CH3CCH propyne 110.6 110.7 -0.0
CH2CHF Ethene, fluoro- 120.9 119.0 1.9
CH2CHF Ethene, fluoro- 119.0 121.7 -2.7
CH2CHF Ethene, fluoro- 129.2 126.1 3.1
CH3CN Acetonitrile 109.4 109.9 -0.5
CH3CHO Acetaldehyde 117.5 115.5 2.0
C3H6 Cyclopropane 117.9 117.9 -0.0
C2H4O Ethylene oxide 119.1 119.4 -0.4
CH3CHClCH3 Propane, 2-chloro- 109.9 110.3 -0.4
CH3CHClCH3 Propane, 2-chloro- 110.9 111.2 -0.3
CH3CHClCH3 Propane, 2-chloro- 109.7 109.3 0.4
CH3CHF2 Ethane, 1,1-difluoro- 111.0 109.5 1.5
CH2CHCHO Acrolein 114.7 114.8 -0.1
CH2CHCHO Acrolein 115.5 114.8 0.7
CH2CHCHO Acrolein 122.4 122.5 -0.1
CH2CHCHO Acrolein 121.0 122.5 -1.5
CH2CHCHO Acrolein 122.2 122.2 -0.0
CH2CHCHO Acrolein 118.5 122.2 -3.7
CH2CHCHO Acrolein 119.8 120.6 -0.8
CH2CHCHO Acrolein 121.6 120.6 1.0
CH2CHCHO Acrolein 117.3 117.0 0.3
CH2CHCHO Acrolein 117.6 117.0 0.6
C2H2O2 Ethanedial 112.2 115.3 -3.1
C4H4O Furan 127.9 126.3 1.6
C4H4O Furan 133.4 133.5 -0.1
C4H4O Furan 126.0 127.7 -1.7
C4H8O2 Ethyl acetate 107.7 109.4 -1.7
C4H8O2 Ethyl acetate 108.1 109.5 -1.4
C8H8 cubane 125.3 125.3 -0.0
C4H4Se selenophene 122.9 122.9 -0.0
C2H2N2O Furazan 130.2 130.5 -0.3
CH2CCH2 allene 120.9 121.1 -0.2
CH2CO Ketene 118.7 119.3 -0.6
C2H4F2 1,2-difluoroethane 111.4 110.8 0.6
C2H4F2 1,2-difluoroethane 108.4 110.9 -2.5
C2H4F2 1,2-difluoroethane 111.3 109.6 1.7
C3H4 cyclopropene 149.9 149.8 0.0
C3H4 cyclopropene 145.6 145.7 -0.1
C3H4 cyclopropene 119.2 119.6 -0.4
C2H3NO Nitrosoethylene 120.0 125.9 -5.9

B1B95/daug-cc-pVDZ for aHCC

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


Differences greater than 6 are in the 6 bin. Differences less than -6 are in the -6 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 histogram chart histogram chart histogram chart histogram chart histogram chart
-6 -5 -4 -3 -2 -1 0 1 2 3 4 5 6
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H3NO Nitrosoethylene -5.9
Most positive difference CH2CHF Ethene, fluoro- 3.1