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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at B3PW91/cc-pV(T+d)Z

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.824 0.729
HSSSH trisulfane rHS 1.344 2.054 0.711
HSSSH trisulfane rHS 1.344 2.054 0.711
HSSSH trisulfane rHS 1.344 2.053 0.710
HSSSH trisulfane rHS 1.344 2.053 0.710
S4 Sulfur tetramer rSS 2.155 2.847 0.692
CH3CH2SH ethanethiol rCH 1.089 1.519 0.430
CH3CH2SH ethanethiol rCH 1.092 1.519 0.427
S4 Sulfur tetramer rSS 2.155 2.509 0.354
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
CH3CH2SH ethanethiol rCC 1.528 1.824 0.296
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.276 0.236
S4 Sulfur tetramer rSS 1.898 2.108 0.210
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
S3 Sulfur trimer rSS 1.917 2.071 0.154
ClF3 Chlorine trifluoride rFCl 1.597 1.727 0.130
ClF3 Chlorine trifluoride rFCl 1.597 1.727 0.130
SiC silicon monocarbide rCSi 1.722 1.638 -0.084
S4 Sulfur tetramer rSS 2.155 2.092 -0.063
19 molecules.