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 |
---|---|---|---|---|
CH3CSNH2 | Ethanethioamide | 122.9 | 122.4 | 0.5 |
CH3CH2SH | ethanethiol | 108.6 | 111.4 | -2.8 |
CH3CH2SH | ethanethiol | 113.6 | 113.4 | 0.2 |
CH3CHSHCH3 | 2-Propanethiol | 111.2 | 111.1 | 0.1 |
C3H7SH | 1-Propanethiol | 108.6 | 109.0 | -0.4 |
C4H4S | Thiophene | 111.5 | 111.6 | -0.1 |
C3H6S | Thietane | 90.6 | 92.5 | -1.9 |
C2H4S | Thiirane | 65.9 | 67.3 | -1.4 |
CH2SHCH2SH | 1,2-Ethanedithiol | 112.0 | 107.8 | 4.2 |
CH3SCH2CH3 | Ethane, (methylthio)- | 109.5 | 109.7 | -0.2 |
C5H10S | 2H-Thiopyran, tetrahydro- | 112.7 | 112.3 | 0.4 |
C4H6S | Thiophene, 2,5-dihydro- | 105.0 | 105.7 | -0.7 |
CH3CHS | Thioacetaldehyde | 125.3 | 126.1 | -0.9 |
B3LYP/LANL2DZ for aCCS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2SH | ethanethiol | -2.8 |
Most positive difference | CH2SHCH2SH | 1,2-Ethanedithiol | 4.2 |