Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3SSH | Hydrogen methyl disulfide | 98.3 | 98.5 | -0.2 |
H2S2 | Disulfane | 97.9 | 98.0 | -0.1 |
HSSSH | trisulfane | 97.2 | 97.8 | -0.6 |
HSSSH | trisulfane | 97.4 | 97.8 | -0.4 |
CCSD(T)=FULL/cc-pV(T+d)Z for aHSS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.6 | -0.55 | -0.5 | -0.45 | -0.4 | -0.35 | -0.3 | -0.25 | -0.2 | -0.15 | -0.1 | -4.99999999999999E-02 | 1.11022302462516E-16 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HSSSH | trisulfane | -0.6 |
Most positive difference | H2S2 | Disulfane | -0.1 |