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 |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
C3H8 | Propane | 112.4 | 112.0 | 0.4 |
C3H6 | Cyclopropane | 60.0 | 60.0 | 0.0 |
CH3CHClCH3 | Propane, 2-chloro- | 112.7 | 113.1 | -0.4 |
C10H8 | naphthalene | 119.4 | 118.9 | 0.5 |
C6H4Cl2 | 1,4-dichlorobenzene | 121.6 | 120.9 | 0.7 |
CH3CH2CH2CH3 | Butane | 113.8 | 112.8 | 1.0 |
CH2CHCH2CH3 | 1-Butene | 125.4 | 125.2 | 0.2 |
CH2CHCH2CH3 | 1-Butene | 112.1 | 112.1 | 0.0 |
CHCCH2CH3 | 1-Butyne | 111.9 | 112.8 | -0.9 |
C3H6O | 2-Propen-1-ol | 123.9 | 123.9 | -0.0 |
CH2CHCH3 | Propene | 124.8 | 124.9 | -0.1 |
C3F6 | hexafluoropropene | 127.8 | 126.7 | 1.1 |
C5H8O | Cyclopentanone | 110.5 | 108.0 | 2.5 |
C5H8O | Cyclopentanone | 104.5 | 104.9 | -0.4 |
C5H8O | Cyclopentanone | 103.0 | 103.5 | -0.5 |
C4H6 | Bicyclo[1.1.0]butane | 60.0 | 60.3 | -0.3 |
C4H6 | Bicyclo[1.1.0]butane | 60.0 | 59.5 | 0.5 |
C4H6 | Bicyclo[1.1.0]butane | 98.3 | 98.1 | 0.2 |
C10H8 | Azulene | 109.7 | 109.7 | -0.1 |
C10H8 | Azulene | 108.4 | 108.4 | -0.0 |
C10H8 | Azulene | 106.8 | 106.7 | 0.1 |
C10H8 | Azulene | 128.4 | 127.6 | 0.8 |
C10H8 | Azulene | 128.1 | 128.9 | -0.8 |
C10H8 | Azulene | 128.7 | 128.6 | 0.1 |
C10H8 | Azulene | 129.8 | 129.9 | -0.1 |
CH3CHFCH3 | 2-Fluoropropane | 113.5 | 113.6 | -0.1 |
CH2FCH2CH3 | 1-Fluoropropane | 110.6 | 110.8 | -0.2 |
C6H4Cl2 | 1,3-dichlorobenzene | 118.1 | 118.3 | -0.2 |
C6H4Cl2 | 1,3-dichlorobenzene | 122.3 | 121.5 | 0.8 |
C6H4Cl2 | 1,3-dichlorobenzene | 118.1 | 118.8 | -0.7 |
C6H4Cl2 | 1,3-dichlorobenzene | 121.1 | 121.0 | 0.1 |
C6H6 | Benzvalene | 105.7 | 105.5 | 0.2 |
C5H8 | Ethenylcyclopropane | 120.1 | 119.0 | 1.1 |
C5H8 | Ethenylcyclopropane | 126.2 | 125.4 | 0.8 |
C3H5 | Allyl radical | 124.6 | 124.6 | 0.0 |
C5H6 | Propellane | 95.1 | 95.9 | -0.8 |
C5H6 | Propellane | 63.1 | 62.0 | 1.1 |
LSDA/aug-cc-pVTZ for aCCC
18 | ||||||||||||||||||||||||||||||||||||||||
16 | ||||||||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | 5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHCCH2CH3 | 1-Butyne | -0.9 |
Most positive difference | C5H8O | Cyclopentanone | 2.5 |