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 |
---|---|---|---|---|
C2H6 | Ethane | 110.9 | 110.7 | 0.2 |
C2H4 | Ethylene | 121.2 | 121.9 | -0.7 |
C2H2 | Acetylene | 180.0 | 180.0 | 0.0 |
C2H5Br | Ethyl bromide | 112.2 | 109.9 | 2.3 |
C2H5Br | Ethyl bromide | 110.0 | 109.6 | 0.4 |
C3H6 | Cyclopropane | 117.9 | 118.1 | -0.2 |
C6H5CN | phenyl cyanide | 120.4 | 120.5 | -0.2 |
C6H5CN | phenyl cyanide | 120.0 | 119.6 | 0.4 |
CH2CHCHO | Acrolein | 114.7 | 114.7 | 0.0 |
CH2CHCHO | Acrolein | 115.5 | 114.7 | 0.8 |
CH2CHCHO | Acrolein | 122.4 | 121.2 | 1.2 |
CH2CHCHO | Acrolein | 121.0 | 121.2 | -0.2 |
CH2CHCHO | Acrolein | 122.2 | 122.1 | 0.1 |
CH2CHCHO | Acrolein | 118.5 | 122.1 | -3.6 |
CH2CHCHO | Acrolein | 119.8 | 121.3 | -1.5 |
CH2CHCHO | Acrolein | 121.6 | 121.3 | 0.3 |
CH2CHCHO | Acrolein | 117.3 | 116.5 | 0.8 |
CH2CHCHO | Acrolein | 117.6 | 116.5 | 1.1 |
C3H2N2 | Malononitrile | 109.3 | 109.3 | 0.0 |
C2H5F | fluoroethane | 112.9 | 109.4 | 3.5 |
C2H5F | fluoroethane | 109.7 | 109.9 | -0.2 |
C2H5F | fluoroethane | 110.4 | 110.5 | -0.1 |
C2HF3 | Trifluoroethylene | 124.0 | 120.5 | 3.5 |
C6H6 | Fulvene | 124.7 | 123.7 | 1.0 |
C6H6 | Fulvene | 126.4 | 127.1 | -0.7 |
C3H8O2 | 1,3-Propanediol | 109.0 | 110.3 | -1.3 |
CH2CHOH | ethenol | 129.1 | 122.2 | 6.9 |
CH2CHOH | ethenol | 121.7 | 121.8 | -0.1 |
CH2CHOH | ethenol | 119.5 | 121.1 | -1.6 |
C2H2F2 | Ethene, 1,2-difluoro-, (Z)- | 124.0 | 120.5 | 3.5 |
C2H2F2 | Ethene, 1,2-difluoro-, (E)- | 129.2 | 121.9 | 7.3 |
C4H6O | Furan, 2,5-dihydro- | 134.8 | 127.9 | 6.9 |
C3H5 | Allyl radical | 120.9 | 121.6 | -0.7 |
C3H5 | Allyl radical | 117.7 | 117.8 | -0.1 |
HCCF | Fluoroacetylene | 180.0 | 180.0 | 0.0 |
CCD/STO-3G for aHCC
14 | ||||||||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-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 | CH2CHCHO | Acrolein | -3.6 |
Most positive difference | C2H2F2 | Ethene, 1,2-difluoro-, (E)- | 7.3 |