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 |
---|---|---|---|---|
C3H6 | Cyclopropane | 60.0 | 60.0 | 0.0 |
C6H5CN | phenyl cyanide | 121.6 | 120.0 | 1.6 |
C6H5CN | phenyl cyanide | 119.0 | 119.7 | -0.7 |
C6H5CN | phenyl cyanide | 120.1 | 120.3 | -0.2 |
C6H5CN | phenyl cyanide | 120.1 | 120.0 | 0.1 |
CH2CHCHO | Acrolein | 120.3 | 122.4 | -2.1 |
CH2CHCHO | Acrolein | 121.4 | 122.4 | -1.0 |
C3H2N2 | Malononitrile | 112.5 | 111.6 | 0.9 |
CH2CHCH3 | Propene | 124.8 | 124.3 | 0.5 |
C7H12 | Norbornane | 102.0 | 101.5 | 0.5 |
C7H12 | Norbornane | 93.4 | 94.4 | -1.0 |
C7H12 | Norbornane | 102.7 | 103.2 | -0.5 |
C7H12 | Norbornane | 109.0 | 108.1 | 0.9 |
C6H6 | Fulvene | 106.6 | 104.8 | 1.8 |
C6H6 | Fulvene | 107.7 | 108.6 | -0.9 |
C6H6 | Fulvene | 109.0 | 109.0 | -0.0 |
C3H8O2 | 1,3-Propanediol | 112.0 | 111.1 | 0.9 |
C3H5 | Allyl radical | 124.6 | 124.4 | 0.2 |
CCD/STO-3G for aCCC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2CHCHO | Acrolein | -2.1 |
Most positive difference | C6H6 | Fulvene | 1.8 |