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 113.8 110.1 3.7
C2H6 Ethane 110.9 111.2 -0.2
C3H8 Propane 111.8 111.5 0.3
C3H8 Propane 110.6 110.9 -0.3
C3H8 Propane 109.5 109.5 0.1
CH3CCH propyne 110.6 110.4 0.2
CH3CN Acetonitrile 109.4 109.7 -0.3
CH3CHO Acetaldehyde 117.5 115.7 1.8
CH3CH2SH ethanethiol 110.2 110.5 -0.3
CH3CH2SH ethanethiol 109.7 110.9 -1.2
CH3CH2SH ethanethiol 110.6 110.1 0.5
C2H4O Ethylene oxide 119.1 119.3 -0.3
C6H4Cl2 1,4-dichlorobenzene 120.0 120.5 -0.5
CH3CH2CH2CH3 Butane 111.0 109.1 1.9
CH2CHCH2CH3 1-Butene 117.1 116.3 0.8
CH2CHCH2CH3 1-Butene 110.3 110.6 -0.3
C4H5N Pyrrole 127.1 127.0 0.1
C4H5N Pyrrole 130.8 131.0 -0.2
C4H5N Pyrrole 128.2 125.7 2.5
CH3CH2CHO Propanal 110.3 110.8 -0.5
CH3CH2CHO Propanal 111.9 106.9 5.0
CH3CH2CHO Propanal 115.1 115.5 -0.4
CH3CH2CHO Propanal 111.7 110.5 1.2
CH3CH2CHO Propanal 106.8 111.7 -4.9
C4H8 cyclobutane 119.9 118.2 1.8
C4H8 cyclobutane 130.7 110.9 19.8
C4H4Se selenophene 122.9 123.0 -0.1
C2H2N2O Furazan 130.2 130.6 -0.4
C2H4S Thiirane 117.9 118.0 -0.1
CH3CHFCH3 2-Fluoropropane 110.0 110.5 -0.4
CH3CHFCH3 2-Fluoropropane 109.5 110.2 -0.7
CH3CHFCH3 2-Fluoropropane 110.5 110.0 0.5
CH3CHFCH3 2-Fluoropropane 110.2 110.4 -0.2
CH(CN)3 tricyanomethane 106.6 107.8 -1.2
CH2CO Ketene 118.7 119.0 -0.3
CH3CCl2CH3 Propane, 2,2-dichloro- 111.7 110.6 1.1
C2H4F2 1,2-difluoroethane 111.4 110.3 1.1
C2H4F2 1,2-difluoroethane 108.4 110.9 -2.5
C2H4F2 1,2-difluoroethane 111.3 109.7 1.6
CH2ClCCCl 1,3-dichloropropyne 108.8 110.9 -2.1
C2H Ethynyl radical 180.0 180.0 0.0
C2H2ClF 1-chloro-1-fluoroethylene 119.2 120.1 -0.9
C2H2ClF 1-chloro-1-fluoroethylene 119.3 122.4 -3.2
C2H3 vinyl 137.3 137.0 0.3
C2H3 vinyl 121.5 121.1 0.4
C3H4 cyclopropene 149.9 149.9 -0.0
C3H4 cyclopropene 145.6 145.6 -0.0
C3H4 cyclopropene 119.2 119.4 -0.2
CH3CHS Thioacetaldehyde 119.4 115.3 4.1
CH3CHS Thioacetaldehyde 111.2 111.3 -0.1
CH3CHS Thioacetaldehyde 110.1 109.6 0.5
C5H6 Propellane 116.9 117.1 -0.2

MP3=FULL/aug-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 50
histogram chart 40 histogram chart
histogram chart 30 histogram chart
histogram chart 20 histogram chart
histogram chart 10 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 -4.9
Most positive difference C4H8 cyclobutane 19.8