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Compare Angles

18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
CH3CSNH2 Ethanethioamide 113.8 110.2 3.6
CH3COCH3 Acetone 110.5 109.9 0.6
C2H6 Ethane 110.9 111.2 -0.3
C2H4 Ethylene 121.2 121.7 -0.5
C2H2 Acetylene 180.0 180.0 0.0
C3H8 Propane 111.8 111.3 0.5
C3H8 Propane 110.6 111.1 -0.5
C3H8 Propane 109.5 109.4 0.2
CH2CHF Ethene, fluoro- 120.9 119.3 1.6
CH2CHF Ethene, fluoro- 119.0 121.5 -2.5
CH2CHF Ethene, fluoro- 129.2 126.1 3.1
CH3CN Acetonitrile 109.4 109.7 -0.2
CH3CHO Acetaldehyde 117.5 115.6 1.9
CH3CH2SH ethanethiol 110.2 104.5 5.7
CH3CH2SH ethanethiol 109.7 110.0 -0.3
CH3CH2SH ethanethiol 110.6 111.2 -0.6
C3H6 Cyclopropane 117.9 118.1 -0.2
C2H4O Ethylene oxide 119.1 119.8 -0.7
CH3CHClCH3 Propane, 2-chloro- 109.9 110.1 -0.2
CH3CHClCH3 Propane, 2-chloro- 110.9 111.2 -0.3
CH3CHClCH3 Propane, 2-chloro- 109.7 109.2 0.5
C6H6 Benzene 120.0 120.0 0.0
CH3CHF2 Ethane, 1,1-difluoro- 111.0 109.6 1.4
HOCH2COOH Hydroxyacetic acid 108.8 108.1 0.7
C6H5CN phenyl cyanide 120.4 120.6 -0.2
C6H5CN phenyl cyanide 120.0 119.8 0.2
C6H4Cl2 1,4-dichlorobenzene 120.0 120.2 -0.2
CH3CH2CH2CH3 Butane 111.0 109.2 1.8
CH2CHCH2CH3 1-Butene 117.1 115.8 1.3
CH2CHCH2CH3 1-Butene 110.3 111.0 -0.7
CH2CHCHO Acrolein 114.7 115.5 -0.8
CH2CHCHO Acrolein 115.5 115.5 -0.0
CH2CHCHO Acrolein 122.4 122.3 0.1
CH2CHCHO Acrolein 121.0 122.3 -1.3
CH2CHCHO Acrolein 122.2 121.8 0.4
CH2CHCHO Acrolein 118.5 121.8 -3.3
CH2CHCHO Acrolein 119.8 121.4 -1.6
CH2CHCHO Acrolein 121.6 121.4 0.2
CH2CHCHO Acrolein 117.3 116.5 0.8
CH2CHCHO Acrolein 117.6 116.5 1.1
C3H6O 2-Propen-1-ol 122.0 121.4 0.6
C3H6O 2-Propen-1-ol 119.8 121.8 -2.0
C3H6O 2-Propen-1-ol 121.0 120.2 0.8
C3H6O 2-Propen-1-ol 107.7 110.2 -2.5
C3H6O 2-Propen-1-ol 108.0 109.3 -1.3
C2H2O2 Ethanedial 112.2 115.7 -3.5
C4H2O3 Maleic Anhydride 129.7 130.0 -0.3
C6H5CH3 toluene 119.9 119.6 0.3
C6H5CH3 toluene 119.9 119.7 0.2
C6H5Cl chlorobenzene 119.3 120.1 -0.8
C6H5Cl chlorobenzene 119.6 119.4 0.2
C6H5Cl chlorobenzene 120.1 120.1 -0.0
C5H12 Pentane 110.4 111.3 -0.9
C4H4O Furan 127.9 126.6 1.3
C4H4O Furan 133.4 133.0 0.4
C4H4O Furan 126.0 127.7 -1.7
C6H14 Hexane 109.5 109.3 0.2
C7H8 Norbornadiene 117.7 118.0 -0.3
C7H8 Norbornadiene 127.8 127.9 -0.1
CH3CH2CHO Propanal 110.3 111.0 -0.7
CH3CH2CHO Propanal 111.9 107.0 4.9
CH3CH2CHO Propanal 115.1 115.1 -0.0
CH3CH2CHO Propanal 111.7 110.3 1.4
CH3CH2CHO Propanal 106.8 111.3 -4.5
C4H8O2 Ethyl acetate 107.7 109.5 -1.8
C4H8O2 Ethyl acetate 108.1 109.7 -1.6
C4H4Se selenophene 122.9 122.6 0.3
C3H3NO Isoxazole 133.4 111.6 21.8
C2H2N2O Furazan 130.2 130.4 -0.3
C3H3NO Oxazole 129.1 129.0 0.1
C3H3NO Oxazole 135.0 135.3 -0.3
C4H4N2 1,3-Diazine 120.9 121.2 -0.3
C4H4N2 1,3-Diazine 121.1 121.7 -0.6
C2HF3 Trifluoroethylene 124.0 123.5 0.5
CH3CHFCH3 2-Fluoropropane 110.0 110.4 -0.4
CH3CHFCH3 2-Fluoropropane 109.5 110.5 -1.1
CH3CHFCH3 2-Fluoropropane 110.5 110.3 0.2
CH3CHFCH3 2-Fluoropropane 110.2 110.3 -0.1
C4H6O2 2,3-Butanedione 108.1 109.1 -1.0
CH(CN)3 tricyanomethane 106.6 107.8 -1.2
C6H5F Fluorobenzene 120.0 119.8 0.2
C6H5F Fluorobenzene 119.9 120.1 -0.2
CH2CCH2 allene 120.9 120.9 -0.0
CH2CO Ketene 118.7 119.1 -0.4
C5H12 Propane, 2,2-dimethyl- 112.2 111.1 1.1
CH3CCl2CH3 Propane, 2,2-dichloro- 111.7 110.9 0.8
CH3SCH2CH3 Ethane, (methylthio)- 110.7 110.3 0.4
CH3SCH2CH3 Ethane, (methylthio)- 110.6 110.0 0.6
CH2ClCCCl 1,3-dichloropropyne 108.8 110.6 -1.8
C5H4O2 4-Cyclopentene-1,3-dione 118.7 127.5 -8.8
C4H6O Furan, 2,5-dihydro- 134.8 126.9 7.9
C3H5 Allyl radical 120.9 121.2 -0.3
C3H5 Allyl radical 117.7 117.7 -0.0
C2H Ethynyl radical 180.0 180.0 0.0
CH3CH2O Ethoxy radical 110.8 110.5 0.3
C2H2ClF 1-chloro-1-fluoroethylene 119.2 120.6 -1.4
C2H2ClF 1-chloro-1-fluoroethylene 119.3 122.6 -3.4
HCCF Fluoroacetylene 180.0 180.0 0.0
C3H4 cyclopropene 149.9 150.0 -0.2
C3H4 cyclopropene 145.6 145.2 0.3
C3H4 cyclopropene 119.2 119.8 -0.6
C5H6 Propellane 116.9 117.5 -0.6
C2H3NO Nitrosoethylene 120.0 125.6 -5.6
C2H4F2 1,2-difluoroethane 111.3 108.3 3.0
C2H4F2 1,2-difluoroethane 108.4 109.8 -1.4
C2H4F2 1,2-difluoroethane 111.4 111.3 0.1
CH3OC2H5 Ethane, methoxy- 110.1 110.5 -0.4
CH3OC2H5 Ethane, methoxy- 110.5 110.3 0.2
CH3OC2H5 Ethane, methoxy- 110.3 110.4 -0.2
C5H10 Cyclopentane 111.7 109.5 2.2
C4H8 cyclobutane 130.7 111.6 19.1
C4H8 cyclobutane 119.9 117.7 2.2
C8H8 cubane 125.3 125.3 -0.0

HF/6-31+G** for aHCC

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


Differences greater than 50 are in the 50 bin. Differences less than -10 are in the -10 bin.

histogram chart 100
histogram chart 80 histogram chart
histogram chart 60 histogram chart
histogram chart 40 histogram chart
histogram chart 20 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-10 -5 0 5 10 15 20 25 30 35 40 45 50
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C5H4O2 4-Cyclopentene-1,3-dione -8.8
Most positive difference C3H3NO Isoxazole 21.8