Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3S |
thiomethoxy |
rCH |
1.090 |
2.357 |
1.267 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.822 |
0.727 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.822 |
0.727 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.050 |
0.707 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.050 |
0.707 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.050 |
0.706 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.050 |
0.706 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.847 |
0.692 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.522 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.522 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.522 |
0.430 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.522 |
0.430 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.465 |
0.310 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.522 |
-0.298 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.522 |
-0.298 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.822 |
0.294 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.822 |
0.294 |
HCl+ |
hydrogen chloride cation |
rHCl |
1.315 |
1.581 |
0.267 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.282 |
0.242 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
1.957 |
-0.198 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.093 |
0.195 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.079 |
-0.161 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.057 |
0.140 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.548 |
-0.102 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.622 |
-0.099 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.753 |
-0.087 |
SO2Cl2 |
Sulfuryl chloride |
rSCl |
2.076 |
1.990 |
-0.086 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.561 |
-0.080 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.668 |
0.071 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.668 |
0.071 |
C2Cl2 |
dichloroacetylene |
rCC |
1.246 |
1.176 |
-0.070 |
HPO |
Hydrogen phosphorus oxide |
rPO |
1.512 |
1.445 |
-0.067 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.533 |
-0.065 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.516 |
-0.064 |
AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.682 |
0.064 |
AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.682 |
0.064 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.582 |
-0.061 |
CH3CSNH2 |
Ethanethioamide |
rHN |
1.050 |
0.991 |
-0.059 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.442 |
-0.058 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.442 |
-0.058 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
1.918 |
-0.057 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.443 |
-0.057 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.443 |
-0.057 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.443 |
-0.057 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.443 |
-0.057 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.443 |
-0.057 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.443 |
-0.057 |
SO2Cl2 |
Sulfuryl chloride |
rSO |
1.443 |
1.387 |
-0.056 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.543 |
-0.054 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.543 |
-0.054 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
1.990 |
0.053 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.645 |
-0.052 |
FSSF |
Difluorodisulfane |
rFS |
1.635 |
1.583 |
-0.052 |
53 molecules.