IV.D.4. (XII.A.2.) |
Compare Bonds
18 10 19 16 31CCSD/cc-pV(T+d)Z for rSS
Histogram of Bond length differences (in Å) vs number of species
Differences greater than 1.100 are in the 1.100 bin. Differences less than -0.100 are in the -0.100 bin.
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8 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.100 | 0.000 | 0.100 | 0.200 | 0.300 | 0.400 | 0.500 | 0.600 | 0.700 | 0.800 | 0.900 | 1.000 | 1.100 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | S4 | Sulfur tetramer | -0.096 |
Most positive difference | S4 | Sulfur tetramer | 0.704 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
S4 | Sulfur tetramer | 2.155 | -0.096 |
S4 | Sulfur tetramer | 1.898 | -0.013 |
S2 | Sulfur diatomic | 1.889 | 0.005 |
HSSSH | trisulfane | 2.054 | 0.008 |
HSSSH | trisulfane | 2.054 | 0.009 |
H2S2 | Disulfane | 2.056 | 0.009 |
HSSSH | trisulfane | 2.053 | 0.009 |
HSSSH | trisulfane | 2.053 | 0.010 |
S4 | Sulfur tetramer | 1.898 | 0.011 |
CH3SSH | Hydrogen methyl disulfide | 2.038 | 0.019 |
S3 | Sulfur trimer | 1.917 | 0.164 |
S4 | Sulfur tetramer | 1.898 | 0.216 |
S4 | Sulfur tetramer | 2.155 | 0.347 |
S4 | Sulfur tetramer | 2.155 | 0.704 |