Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3COCH3 | Acetone | 116.0 | 116.3 | -0.3 |
C6H6 | Benzene | 120.0 | 120.0 | -0.0 |
C3H8 | Propane | 112.4 | 112.7 | -0.3 |
C3H6 | Cyclopropane | 60.0 | 60.0 | 0.0 |
CH3CHClCH3 | Propane, 2-chloro- | 112.7 | 113.5 | -0.8 |
C10H8 | naphthalene | 119.4 | 118.9 | 0.5 |
CH2CHCHO | Acrolein | 120.3 | 120.8 | -0.5 |
CH2CHCHO | Acrolein | 121.4 | 120.8 | 0.6 |
C2H5CN | ethyl cyanide | 111.7 | 112.5 | -0.8 |
C4H5N | Pyrrole | 104.7 | 107.3 | -2.6 |
C4H4O | Furan | 106.1 | 106.0 | 0.1 |
CH2CHCH3 | Propene | 124.8 | 125.0 | -0.2 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 123.5 | 123.7 | -0.2 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 125.6 | 126.6 | -1.0 |
C8H8 | cubane | 90.0 | 90.0 | 0.0 |
C3H6S | Thietane | 95.6 | 95.9 | -0.3 |
C3O2 | Carbon suboxide | 178.3 | 180.0 | -1.7 |
CH2ClCH2CH3 | Propane, 1-chloro- | 111.3 | 111.3 | -0.0 |
CH2ClCH2CH3 | Propane, 1-chloro- | 113.9 | 111.3 | 2.6 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 113.0 | 113.9 | -0.9 |
CH2CHCH2F | Allyl Fluoride | 124.6 | 123.9 | 0.7 |
CH2CHCH2F | Allyl Fluoride | 121.6 | 111.5 | 10.1 |
C10H10 | bullvalene | 122.6 | 123.7 | -1.1 |
C3H4 | cyclopropene | 50.8 | 51.0 | -0.2 |
C3H4 | cyclopropene | 64.6 | 64.5 | 0.1 |
C4H6 | 1-Methylcyclopropene | 152.8 | 72.4 | 80.4 |
B2PLYP=FULLultrafine/cc-pVDZ for aCCC
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-10 | 0 | 10 | 20 | 30 | 40 | 50 | 60 | 70 | 80 | 90 | 100 | 110 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C4H5N | Pyrrole | -2.6 |
Most positive difference | C4H6 | 1-Methylcyclopropene | 80.4 |