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 | 111.7 | -0.8 |
CH3CH2SH | ethanethiol | 110.2 | 104.0 | 6.2 |
CH3CH2SH | ethanethiol | 109.7 | 111.1 | -1.4 |
CH3CH2SH | ethanethiol | 110.6 | 111.1 | -0.5 |
C3H6 | Cyclopropane | 117.9 | 118.1 | -0.2 |
C4H8O2 | Ethyl acetate | 107.7 | 109.5 | -1.8 |
C4H8O2 | Ethyl acetate | 108.1 | 110.1 | -2.0 |
C3H3NO | Oxazole | 129.1 | 129.1 | -0.0 |
C3H3NO | Oxazole | 135.0 | 135.5 | -0.5 |
CH3OC2H5 | Ethane, methoxy- | 110.3 | 110.8 | -0.6 |
CH3OC2H5 | Ethane, methoxy- | 110.5 | 110.8 | -0.3 |
CH3OC2H5 | Ethane, methoxy- | 110.1 | 110.5 | -0.4 |
C2H | Ethynyl radical | 180.0 | 180.0 | 0.0 |
C2H3 | vinyl | 121.5 | 122.2 | -0.7 |
C2H3 | vinyl | 137.3 | 140.1 | -2.8 |
C2H2ClF | 1-chloro-1-fluoroethylene | 119.3 | 123.0 | -3.7 |
C2H2ClF | 1-chloro-1-fluoroethylene | 119.2 | 120.7 | -1.5 |
C3H5 | Allyl radical | 117.7 | 117.6 | 0.1 |
C3H5 | Allyl radical | 120.9 | 121.7 | -0.8 |
CH2FCH2CH3 | 1-Fluoropropane | 111.0 | 111.4 | -0.4 |
CH2FCH2CH3 | 1-Fluoropropane | 111.4 | 111.6 | -0.2 |
CH2FCH2CH3 | 1-Fluoropropane | 110.4 | 110.7 | -0.3 |
CH2FCH2CH3 | 1-Fluoropropane | 109.0 | 108.8 | 0.2 |
CH2FCH2CH3 | 1-Fluoropropane | 111.6 | 110.8 | 0.8 |
CH3CHFCH3 | 2-Fluoropropane | 110.2 | 110.3 | -0.1 |
CH3CHFCH3 | 2-Fluoropropane | 110.5 | 110.5 | -0.1 |
CH3CHFCH3 | 2-Fluoropropane | 109.5 | 110.0 | -0.6 |
CH3CHFCH3 | 2-Fluoropropane | 110.0 | 110.9 | -0.8 |
C4H8 | cyclobutane | 130.7 | 110.8 | 19.9 |
C4H8 | cyclobutane | 119.9 | 118.7 | 1.3 |
C3H6O | 2-Propen-1-ol | 108.0 | 108.4 | -0.4 |
C3H6O | 2-Propen-1-ol | 107.7 | 109.3 | -1.6 |
C3H6O | 2-Propen-1-ol | 121.0 | 120.8 | 0.2 |
C3H6O | 2-Propen-1-ol | 119.8 | 121.0 | -1.2 |
C3H6O | 2-Propen-1-ol | 122.0 | 121.9 | 0.1 |
CH2CHCH2CH3 | 1-Butene | 110.3 | 110.9 | -0.6 |
CH2CHCH2CH3 | 1-Butene | 117.1 | 115.7 | 1.4 |
CH3CH2CH2CH3 | Butane | 111.0 | 108.9 | 2.1 |
C6H4Cl2 | 1,4-dichlorobenzene | 120.0 | 120.5 | -0.5 |
C3H8 | Propane | 109.5 | 109.7 | -0.2 |
C3H8 | Propane | 110.6 | 110.9 | -0.3 |
C3H8 | Propane | 111.8 | 112.3 | -0.5 |
C2H2 | Acetylene | 180.0 | 180.0 | 0.0 |
C5H6 | Propellane | 116.9 | 117.1 | -0.2 |
LSDA/TZVP for aHCC
30 | ||||||||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | 20 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H2ClF | 1-chloro-1-fluoroethylene | -3.7 |
Most positive difference | C4H8 | cyclobutane | 19.9 |