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
C3H8 Propane 112.4 112.2 0.2
CH3CHClCH3 Propane, 2-chloro- 112.7 113.3 -0.6
C10H8 naphthalene 119.4 119.0 0.4
C6H4Cl2 1,4-dichlorobenzene 121.6 121.2 0.4
CH3CH2CH2CH3 Butane 113.8 112.9 0.9
CH2CHCH2CH3 1-Butene 125.4 125.2 0.2
CH2CHCH2CH3 1-Butene 112.1 112.0 0.1
CHCCH2CH3 1-Butyne 111.9 112.7 -0.8
C3H6O 2-Propen-1-ol 123.9 124.1 -0.2
C4H5N Pyrrole 104.7 107.4 -2.7
C3F6 hexafluoropropene 127.8 126.8 1.0
C5H8O Cyclopentanone 110.5 108.2 2.3
C5H8O Cyclopentanone 104.5 104.9 -0.4
C5H8O Cyclopentanone 103.0 103.6 -0.6
C4H6 Bicyclo[1.1.0]butane 60.0 60.1 -0.1
C4H6 Bicyclo[1.1.0]butane 60.0 59.7 0.3
C4H6 Bicyclo[1.1.0]butane 98.3 98.1 0.2
C12H8 biphenylene 115.0 115.7 -0.7
C12H8 biphenylene 122.5 122.0 0.5
C12H8 biphenylene 122.5 122.3 0.2
C10H8 Azulene 109.7 109.7 -0.1
C10H8 Azulene 108.4 108.4 0.0
C10H8 Azulene 106.8 106.8 0.0
C10H8 Azulene 128.4 127.7 0.7
C10H8 Azulene 128.1 128.8 -0.7
C10H8 Azulene 128.7 128.6 0.1
C10H8 Azulene 129.8 130.0 -0.1
CH3CHFCH3 2-Fluoropropane 113.5 114.0 -0.5
C4H6O2 2,3-Butanedione 116.3 116.1 0.2
CH2FCH2CH3 1-Fluoropropane 110.6 110.9 -0.3
C6H5F Fluorobenzene 123.4 122.5 0.9
C6H5F Fluorobenzene 117.9 118.3 -0.4
C6H5F Fluorobenzene 120.5 120.5 0.0
C6H5F Fluorobenzene 119.8 119.9 -0.1
C6H6 Fulvene 106.6 107.0 -0.4
C6H6 Fulvene 107.7 107.5 0.2
C6H6 Fulvene 109.0 109.0 -0.0
C3H8O2 1,3-Propanediol 112.0 112.2 -0.2
C3O2 Carbon suboxide 178.3 180.0 -1.7
C4H8O2 1,3-Dioxane 107.7 108.4 -0.7
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 110.9 111.8 -0.9
C6H5CCH phenylacetylene 120.8 119.3 1.5
C6H5CCH phenylacetylene 119.8 120.2 -0.4
C6H5CCH phenylacetylene 119.9 120.3 -0.4
CH2ClCH2CH3 Propane, 1-chloro- 111.3 113.3 -2.0
CH2ClCH2CH3 Propane, 1-chloro- 113.9 113.3 0.6
CH3CH(CH3)ONO Isopropyl nitrite 115.2 113.5 1.7
C6H4Cl2 1,3-dichlorobenzene 118.1 118.0 0.1
C6H4Cl2 1,3-dichlorobenzene 122.3 121.8 0.5
C6H4Cl2 1,3-dichlorobenzene 118.1 118.7 -0.6
C6H4Cl2 1,3-dichlorobenzene 121.1 121.1 0.0
C5H6 1,3-Cyclopentadiene 101.0 104.1 -3.1
C5H10 1-Butene, 2-methyl- 125.2 121.6 3.6
C5H10 1-Butene, 2-methyl- 122.5 122.1 0.4
C5H10 1-Butene, 2-methyl- 116.0 113.2 2.8
CH2CHCHClCH3 1-Butene, 3-chloro- 122.9 123.6 -0.7
CH2CHCHClCH3 1-Butene, 3-chloro- 112.6 113.1 -0.5
C5H10O 2-Butanone, 3-methyl- 118.0 117.5 0.5
C5H10O 2-Butanone, 3-methyl- 108.0 107.6 0.4
C5H10O 2-Butanone, 3-methyl- 113.4 113.5 -0.1
C5H10O 2-Butanone, 3-methyl- 111.7 111.2 0.5
CH3CHCHCH3 2-Butene, (Z)- 125.4 126.6 -1.2
CH2CCHCH3 1,2-Butadiene 124.0 125.0 -1.0
C5H8 1,4-Pentadiene 125.5 124.8 0.7
C5H8 1,4-Pentadiene 108.9 111.4 -2.5
CH3CCl2CH3 Propane, 2,2-dichloro- 113.0 114.1 -1.1
C5H8 1,2-Butadiene, 3-methyl- 116.4 116.5 -0.1
C5H8 1,2-Butadiene, 3-methyl- 121.8 121.8 0.0
C4H10O Propane, 2-methoxy- 112.7 112.1 0.6
C6H12 (E)-3-methylpent-2-ene 124.5 127.4 -2.9
C6H12 (E)-3-methylpent-2-ene 111.8 113.3 -1.5
C5H6S Thiophene, 3-methyl- 123.0 124.1 -1.1
CH3CHCHCH3 2-Butene, (E)- 123.8 125.0 -1.2
C5H10 2-Pentene, (Z)- 127.4 126.7 0.7
C5H10 2-Pentene, (Z)- 112.4 111.9 0.5
C4H5N (E)-2-Butenenitrile 123.2 123.0 0.2
C5H12O Butane, 1-methoxy- 111.1 112.4 -1.3
C6H8 1,4-Cyclohexadiene 123.0 123.5 -0.5
C8H8 cyclooctatetraene 126.6 126.6 -0.1
C5H10 2-Pentene, (E)- 125.4 124.6 0.8
C5H10 2-Pentene, (E)- 115.6 114.9 0.7
C6H6 Benzvalene 105.7 105.5 0.2
C2H3CCH 1-Buten-3-yne 123.1 124.4 -1.3
C2H3CCH 1-Buten-3-yne 177.9 178.1 -0.2
C5H8 Ethenylcyclopropane 120.1 118.9 1.2
C5H8 Ethenylcyclopropane 126.2 125.3 0.9
C6H8 Bicyclo[3.1.0]hex-2-ene 112.0 111.6 0.4
C6H8 Bicyclo[3.1.0]hex-2-ene 111.5 111.8 -0.3
C3H7N Cyclopropylamine 60.0 59.9 0.1
C4H6 Cyclobutene 94.2 94.0 0.2
C4H6 Cyclobutene 85.8 86.0 -0.2
C6H8 Bicyclo[2.1.1]hex-2-ene 108.4 103.0 5.4
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 123.9 124.5 -0.6
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 112.0 113.2 -1.2
C5H4O2 4-Cyclopentene-1,3-dione 110.4 110.4 0.0
C5H8 Cyclobutane, methylene- 92.0 91.6 0.4
C4H6O Cyclobutanone 93.1 92.3 0.8
C4H6O Cyclobutanone 88.0 87.9 0.1
C4H6O Cyclobutanone 90.9 90.4 0.5
C5H10S 2H-Thiopyran, tetrahydro- 112.3 112.5 -0.2
C5H10S 2H-Thiopyran, tetrahydro- 113.6 113.0 0.6
C5H10 Cyclopropane, 1,1-dimethyl- 115.6 114.7 0.9
C4H6S Thiophene, 2,5-dihydro- 116.8 117.0 -0.3
C3H5 Allyl radical 124.6 124.6 0.0
C6H8 (Z)-hexa-1,3,5-triene 121.7 123.3 -1.6
C6H8 (Z)-hexa-1,3,5-triene 124.4 125.9 -1.5
C4H6 1-Methylcyclopropene 152.8 151.9 0.9
CHOCHCHCH3 2-Butenal 125.6 120.2 5.4
C3H4O Cyclopropanone 57.7 57.8 -0.1
C3H4O Cyclopropanone 64.6 64.5 0.1
C3H4O Methylketene 122.6 124.1 -1.5
C4H6 Methylenecyclopropane 63.9 63.3 0.6
C4H6 Methylenecyclopropane 58.1 58.4 -0.3
C4H6 Methylenecyclopropane 148.1 148.4 -0.3
C5H6 Cyclopropylacetylene 119.3 119.3 -0.0
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 129.1 130.0 -0.9
C5H6 Propellane 95.1 95.6 -0.5
C5H6 Propellane 63.1 62.3 0.8

LSDA/aug-cc-pVDZ for aCCC

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 60
histogram chart 50 histogram chart
histogram chart 40 histogram chart
histogram chart 30 histogram chart
histogram chart 20 histogram chart histogram chart histogram chart
histogram chart 10 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 C5H6 1,3-Cyclopentadiene -3.1
Most positive difference CHOCHCHCH3 2-Butenal 5.4