Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.636 |
0.151 |
CH3SOCH3 |
Dimethyl sulfoxide |
rCS |
1.799 |
1.929 |
0.130 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.592 |
0.161 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.892 |
0.115 |
CH3Cl |
Methyl chloride |
rCCl |
1.785 |
1.903 |
0.118 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.889 |
0.134 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
1.872 |
0.105 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.927 |
0.129 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.879 |
0.135 |
CF3Cl |
Methane, chlorotrifluoro- |
rCCl |
1.752 |
1.886 |
0.134 |
ClCOClCO |
Oxalyl chloride |
rCCl |
1.744 |
1.889 |
0.145 |
C6H4Cl2 |
1,4-dichlorobenzene |
rCCl |
1.729 |
1.832 |
0.103 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
rCCl |
1.742 |
1.858 |
0.116 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.432 |
0.357 |
C2H2N2O |
Furazan |
rNO |
1.373 |
1.475 |
0.102 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
2.020 |
0.105 |
C2H4S |
Thiirane |
rCS |
1.815 |
1.952 |
0.137 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.094 |
-0.436 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.457 |
0.358 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
rCCl |
1.807 |
1.910 |
0.103 |
CH2ClI |
chloroiodomethane |
rCCl |
1.774 |
1.894 |
0.120 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.900 |
0.155 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.921 |
0.143 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.648 |
0.118 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.069 |
0.247 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.967 |
0.253 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCCl |
1.704 |
1.835 |
0.131 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.109 |
0.134 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.206 |
3.121 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.447 |
2.360 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.275 |
0.799 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.833 |
0.746 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.780 |
0.682 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.766 |
0.668 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.539 |
0.469 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.086 |
-0.429 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.540 |
0.240 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.804 |
0.597 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.911 |
0.151 |
CCl |
carbon monochloride |
rCCl |
1.649 |
1.766 |
0.117 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.960 |
0.139 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.133 |
0.100 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.291 |
0.253 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.811 |
0.120 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.612 |
0.179 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.592 |
0.174 |
KH |
Potassium hydride |
rKH |
2.243 |
2.345 |
0.103 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.478 |
0.197 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.446 |
0.124 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.286 |
0.170 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.332 |
0.125 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.202 |
0.310 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.240 |
0.252 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.671 |
0.126 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.313 |
0.148 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.818 |
0.202 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
2.312 |
0.129 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.753 |
0.125 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.773 |
0.177 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.854 |
0.157 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.836 |
0.139 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.230 |
0.149 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.286 |
0.122 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.852 |
0.258 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.932 |
0.178 |
SbCl3 |
Antimony Trichloride |
rSbCl |
2.333 |
2.469 |
0.136 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.713 |
0.244 |
GeS |
Germanium monosulfide |
rSGe |
2.012 |
2.116 |
0.104 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.328 |
-0.122 |
P2 |
Phosphorus diatomic |
rPP |
1.893 |
2.010 |
0.116 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.341 |
0.175 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.622 |
0.187 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.823 |
0.212 |
SiSe |
Silicon Monoselenide |
rSiSe |
2.058 |
2.167 |
0.108 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.008 |
0.108 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
2.042 |
0.113 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.626 |
0.306 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.170 |
0.253 |
TeO |
Tellurium monoxide |
rOTe |
1.825 |
1.929 |
0.104 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.204 |
0.147 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.351 |
0.141 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.198 |
0.148 |
SiI4 |
silicon tetraiodide |
rSiI |
2.432 |
2.575 |
0.143 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.402 |
0.165 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.276 |
0.146 |
XeF2 |
Xenon difluoride |
rFXe |
1.974 |
2.159 |
0.184 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.546 |
0.137 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.669 |
0.130 |
XeF4 |
Xenon tetrafluoride |
rFXe |
1.935 |
2.093 |
0.158 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.362 |
0.332 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.678 |
0.102 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.699 |
0.112 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.591 |
0.167 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.641 |
0.160 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.658 |
0.158 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.386 |
0.346 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.291 |
0.238 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.356 |
0.220 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.246 |
0.179 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.239 |
0.178 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.823 |
0.104 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
3.171 |
0.711 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.345 |
0.188 |
IO |
Iodine monoxide |
rIO |
1.868 |
2.025 |
0.157 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.392 |
0.183 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.255 |
0.159 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.764 |
0.168 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.229 |
0.253 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.844 |
0.126 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.786 |
0.143 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.550 |
0.102 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
2.055 |
0.118 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.835 |
0.680 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.135 |
0.237 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.628 |
0.310 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.166 |
0.282 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.638 |
0.182 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.346 |
0.288 |
OPCl |
Phosphorus oxychloride |
rPO |
1.462 |
1.565 |
0.103 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.415 |
0.121 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
1.996 |
0.107 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.861 |
0.219 |
AlI |
Aluminum monoiodide |
rAlI |
2.537 |
2.691 |
0.154 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.909 |
0.306 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.616 |
0.211 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.909 |
0.196 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.341 |
0.125 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.793 |
0.132 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.279 |
0.285 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.484 |
0.182 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.843 |
-0.106 |
131 molecules.