Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.713 |
0.228 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.670 |
0.239 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.886 |
0.109 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.907 |
0.109 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.451 |
0.376 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.104 |
-0.426 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.448 |
0.349 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.884 |
0.106 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.389 |
-0.141 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
1.994 |
0.172 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.723 |
0.133 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.846 |
0.132 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.756 |
0.195 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.275 |
3.190 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.490 |
2.403 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.303 |
0.827 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.843 |
0.756 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.792 |
0.694 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.777 |
0.679 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.554 |
0.484 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.098 |
-0.417 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.557 |
0.257 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.788 |
0.581 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.929 |
0.108 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.176 |
0.143 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.227 |
0.189 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.609 |
0.177 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.622 |
0.204 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.161 |
0.141 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.277 |
0.107 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.690 |
0.156 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
1.704 |
0.127 |
NaI |
Sodium Iodide |
rNaI |
2.711 |
2.844 |
0.133 |
KH |
Potassium hydride |
rKH |
2.243 |
2.358 |
0.115 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.406 |
0.125 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.079 |
0.187 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.745 |
0.200 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.812 |
0.166 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.287 |
0.121 |
LiF |
lithium fluoride |
rLiF |
1.564 |
1.703 |
0.139 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.774 |
0.158 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
2.311 |
0.128 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.765 |
0.136 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.787 |
0.191 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.868 |
0.171 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.817 |
0.120 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
0.585 |
-0.205 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.289 |
0.125 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.824 |
0.230 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.874 |
0.121 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.721 |
0.251 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.744 |
0.139 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.663 |
0.136 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.604 |
0.107 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.308 |
-0.142 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.775 |
0.164 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.030 |
0.130 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.865 |
0.161 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
2.032 |
0.102 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.154 |
0.396 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.668 |
0.348 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.087 |
0.170 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.231 |
0.175 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.817 |
0.135 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.675 |
0.112 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.339 |
0.129 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.197 |
0.146 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.721 |
0.127 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.381 |
0.144 |
AlF |
Aluminum monofluoride |
rAlF |
1.654 |
1.760 |
0.106 |
XeF2 |
Xenon difluoride |
rFXe |
1.974 |
2.104 |
0.130 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.774 |
0.235 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.788 |
0.192 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.599 |
0.190 |
XeF4 |
Xenon tetrafluoride |
rFXe |
1.935 |
2.079 |
0.144 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.752 |
0.165 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.698 |
0.122 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.626 |
0.145 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.625 |
0.125 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.545 |
0.121 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.285 |
0.149 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.868 |
0.109 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.735 |
0.156 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.238 |
0.171 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.232 |
0.171 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.586 |
0.110 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.290 |
0.133 |
IO |
Iodine monoxide |
rIO |
1.868 |
2.009 |
0.141 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.369 |
0.160 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.229 |
0.134 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.695 |
0.130 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.746 |
0.150 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.854 |
0.136 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.745 |
0.110 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.750 |
0.150 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.861 |
0.218 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.551 |
0.103 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
2.078 |
0.141 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.326 |
0.171 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.064 |
0.166 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.555 |
0.238 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.068 |
0.183 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.630 |
0.174 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.250 |
0.192 |
OPCl |
Phosphorus oxychloride |
rPO |
1.462 |
1.568 |
0.106 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.445 |
0.150 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.048 |
0.159 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.797 |
0.155 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.288 |
0.209 |
AlI |
Aluminum monoiodide |
rAlI |
2.537 |
2.663 |
0.126 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.854 |
0.251 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.653 |
0.248 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.896 |
0.183 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.325 |
0.109 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.770 |
0.102 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.810 |
0.148 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.180 |
0.186 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.764 |
0.158 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.599 |
0.297 |
119 molecules.