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Compare Angles

18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
CH3CSNH2 Ethanethioamide 113.8 110.0 3.8
C2H6 Ethane 110.9 111.1 -0.2
C2H4 Ethylene 121.2 121.4 -0.2
C2H2 Acetylene 180.0 180.0 0.0
C3H8 Propane 111.8 111.5 0.3
C3H8 Propane 110.6 110.8 -0.2
C3H8 Propane 109.5 109.5 0.1
CH3CCH propyne 110.6 110.5 0.2
CH3CN Acetonitrile 109.4 109.8 -0.3
CH3CHO Acetaldehyde 117.5 115.5 2.0
CH3CH2SH ethanethiol 110.2 104.3 5.9
CH3CH2SH ethanethiol 109.7 110.4 -0.7
CH3CH2SH ethanethiol 110.6 110.8 -0.2
C3H6 Cyclopropane 117.9 117.8 0.1
C2H4O Ethylene oxide 119.1 119.4 -0.3
CH3CHClCH3 Propane, 2-chloro- 109.9 110.6 -0.7
CH3CHClCH3 Propane, 2-chloro- 110.9 111.1 -0.2
CH3CHClCH3 Propane, 2-chloro- 109.7 109.4 0.3
CH3CH2CH2CH3 Butane 111.0 109.1 1.9
CH2CHCH2CH3 1-Butene 117.1 116.4 0.7
CH2CHCH2CH3 1-Butene 110.3 110.6 -0.3
CH2ClCH2Cl Ethane, 1,2-dichloro- 113.2 111.8 1.4
C3H6O 2-Propen-1-ol 122.0 121.4 0.6
C3H6O 2-Propen-1-ol 119.8 121.2 -1.4
C3H6O 2-Propen-1-ol 121.0 120.4 0.6
C3H6O 2-Propen-1-ol 107.7 110.0 -2.3
C3H6O 2-Propen-1-ol 108.0 109.8 -1.8
CH3CH2CHO Propanal 110.3 110.7 -0.4
CH3CH2CHO Propanal 111.9 106.8 5.1
CH3CH2CHO Propanal 115.1 115.3 -0.2
CH3CH2CHO Propanal 111.7 110.5 1.2
CH3CH2CHO Propanal 106.8 111.8 -5.0
C4H8O2 Ethyl acetate 107.7 109.2 -1.5
C4H8O2 Ethyl acetate 108.1 109.5 -1.4
C4H8 cyclobutane 119.9 118.3 1.6
C4H8 cyclobutane 130.7 110.8 19.9
C4H4Se selenophene 122.9 123.1 -0.2
C3H3NO Oxazole 129.1 128.8 0.3
C3H3NO Oxazole 135.0 135.4 -0.4
C2H4S Thiirane 117.9 118.1 -0.2
CH3CHFCH3 2-Fluoropropane 110.0 110.5 -0.5
CH3CHFCH3 2-Fluoropropane 109.5 110.1 -0.7
CH3CHFCH3 2-Fluoropropane 110.5 109.9 0.6
CH3CHFCH3 2-Fluoropropane 110.2 110.8 -0.6
CH(CN)3 tricyanomethane 106.6 108.1 -1.5
CH2FCH2CH3 1-Fluoropropane 111.6 111.8 -0.2
CH2FCH2CH3 1-Fluoropropane 109.0 108.8 0.2
CH2FCH2CH3 1-Fluoropropane 110.4 110.4 -0.0
CH2FCH2CH3 1-Fluoropropane 111.4 110.8 0.6
CH2FCH2CH3 1-Fluoropropane 111.0 111.2 -0.2
CH2CO Ketene 118.7 119.1 -0.4
CH3OC2H5 Ethane, methoxy- 110.3 110.9 -0.6
CH3OC2H5 Ethane, methoxy- 110.5 110.1 0.4
CH3OC2H5 Ethane, methoxy- 110.1 110.3 -0.2
C2H4F2 1,2-difluoroethane 111.4 110.1 1.3
C2H4F2 1,2-difluoroethane 108.4 111.1 -2.7
C2H4F2 1,2-difluoroethane 111.3 109.9 1.4
CH2ClCCCl 1,3-dichloropropyne 108.8 111.2 -2.4
C3H5 Allyl radical 120.9 121.4 -0.5
C3H5 Allyl radical 117.7 117.8 -0.1
C2H Ethynyl radical 180.0 180.0 0.0
C2H2ClF 1-chloro-1-fluoroethylene 119.2 119.9 -0.7
C2H2ClF 1-chloro-1-fluoroethylene 119.3 122.3 -3.0
C2H3 vinyl 137.3 136.8 0.5
C2H3 vinyl 121.5 121.0 0.5
C3H4 cyclopropene 149.9 149.7 0.1
C3H4 cyclopropene 145.6 145.8 -0.3
C3H4 cyclopropene 119.2 119.3 -0.1
C5H6 Propellane 116.9 116.9 -0.0

MP4/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 60
histogram chart 50 histogram chart
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 -5.0
Most positive difference C4H8 cyclobutane 19.9