Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.680 |
0.195 |
CH3SOCH3 |
Dimethyl sulfoxide |
rCS |
1.799 |
1.913 |
0.114 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.645 |
0.214 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.900 |
0.123 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.925 |
0.127 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.430 |
0.355 |
C2H4S |
Thiirane |
rCS |
1.815 |
1.920 |
0.105 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.097 |
-0.433 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.453 |
0.354 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.847 |
0.102 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.917 |
0.138 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.124 |
0.302 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.705 |
0.115 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.890 |
0.176 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.738 |
0.177 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.227 |
3.142 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.445 |
2.358 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.276 |
0.800 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.825 |
0.738 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.779 |
0.681 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.763 |
0.665 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.530 |
0.460 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.092 |
-0.423 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.526 |
0.226 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.843 |
0.636 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.898 |
0.138 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.942 |
0.121 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.173 |
0.140 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.246 |
0.208 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.618 |
0.186 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.620 |
0.203 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.677 |
0.143 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
1.694 |
0.117 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.453 |
0.172 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.120 |
0.228 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.196 |
0.208 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.739 |
0.194 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.789 |
0.143 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.293 |
0.127 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.755 |
0.139 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.770 |
0.142 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.803 |
0.206 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.872 |
0.175 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.840 |
0.143 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.211 |
0.130 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.283 |
0.119 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.811 |
0.218 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.912 |
0.158 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.730 |
0.260 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.217 |
0.204 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.655 |
0.129 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.721 |
0.116 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.611 |
0.114 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.279 |
-0.171 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.865 |
0.100 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.270 |
0.104 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.551 |
0.116 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.795 |
0.184 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.029 |
0.129 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.934 |
0.230 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
2.033 |
0.104 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.721 |
0.401 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.016 |
0.258 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.102 |
0.185 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.251 |
0.195 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.794 |
0.112 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.671 |
0.108 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.192 |
0.142 |
HOBr |
Hypobromous acid |
rBrO |
1.834 |
1.943 |
0.109 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.707 |
0.112 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.354 |
0.117 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.278 |
0.148 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.752 |
0.213 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.588 |
0.179 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.766 |
0.170 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.303 |
0.272 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.750 |
0.174 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.743 |
0.156 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.689 |
0.113 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.641 |
0.159 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.643 |
0.142 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.563 |
0.139 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.398 |
0.358 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.246 |
0.193 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.322 |
0.186 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.862 |
0.103 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.718 |
0.139 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.235 |
0.168 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.228 |
0.167 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.819 |
0.114 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.599 |
0.123 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.168 |
0.166 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.317 |
0.160 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.345 |
0.136 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.221 |
0.126 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.687 |
0.122 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.762 |
0.166 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.179 |
0.203 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.865 |
0.147 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.757 |
0.122 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.741 |
0.141 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.837 |
0.194 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.557 |
0.109 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.740 |
0.585 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.056 |
0.158 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.616 |
0.299 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.298 |
-0.102 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.086 |
0.201 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.638 |
0.181 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.268 |
0.209 |
OPCl |
Phosphorus oxychloride |
rPO |
1.462 |
1.578 |
0.116 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.401 |
0.106 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.056 |
0.166 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.823 |
0.182 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.629 |
-0.262 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.873 |
0.270 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.652 |
0.247 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.904 |
0.191 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.325 |
0.109 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.822 |
0.160 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.212 |
0.218 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.750 |
0.144 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.486 |
0.184 |
123 molecules.