Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.674 |
0.189 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.634 |
0.203 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.902 |
0.104 |
SiCl3CH3 |
methyltrichlorosilane |
rSiCl |
2.026 |
2.158 |
0.132 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.426 |
0.351 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.097 |
-0.433 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.436 |
0.337 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.831 |
0.157 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.888 |
0.110 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.119 |
0.297 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.699 |
0.109 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.865 |
0.151 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.820 |
0.124 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.721 |
0.160 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.735 |
0.205 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.581 |
0.176 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.217 |
3.132 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.428 |
2.341 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.270 |
0.794 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.823 |
0.736 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.777 |
0.679 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.760 |
0.662 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.521 |
0.451 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.092 |
-0.423 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.519 |
0.219 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.787 |
0.581 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.868 |
0.108 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.925 |
0.104 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.166 |
0.133 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.229 |
0.191 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.601 |
0.168 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.604 |
0.187 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.924 |
0.283 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.683 |
0.279 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.673 |
0.259 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.667 |
0.133 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
1.685 |
0.108 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.443 |
0.162 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.100 |
0.208 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.180 |
0.192 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.757 |
0.171 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.568 |
0.155 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.721 |
0.176 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.774 |
0.128 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.282 |
0.117 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.748 |
0.132 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.345 |
0.125 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.754 |
0.126 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.773 |
0.176 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.851 |
0.154 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.819 |
0.121 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.209 |
0.128 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.276 |
0.113 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.805 |
0.211 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.884 |
0.131 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.708 |
0.238 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.200 |
0.188 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.649 |
0.122 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.714 |
0.110 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.397 |
0.127 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.598 |
0.101 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.284 |
-0.166 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.841 |
-0.259 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.549 |
0.114 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.779 |
0.168 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.018 |
0.118 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.889 |
0.185 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.675 |
0.355 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.927 |
0.169 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.084 |
0.167 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.234 |
0.178 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.665 |
0.102 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.185 |
0.134 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.702 |
0.107 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.347 |
0.110 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.278 |
0.147 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.731 |
0.192 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.578 |
0.169 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.748 |
0.152 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
2.022 |
0.147 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.266 |
0.236 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.734 |
0.158 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.730 |
0.143 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.683 |
0.107 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.626 |
0.145 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.627 |
0.127 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.548 |
0.124 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.390 |
0.350 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.228 |
0.884 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.228 |
0.175 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.228 |
0.174 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.310 |
0.174 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.710 |
0.130 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.228 |
0.161 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.222 |
0.161 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.911 |
0.146 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.588 |
0.112 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.169 |
0.167 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.304 |
0.147 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.339 |
0.130 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.216 |
0.121 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.680 |
0.115 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.747 |
0.151 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.165 |
0.190 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.855 |
0.137 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.743 |
0.108 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.729 |
0.130 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.813 |
0.170 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.595 |
0.440 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.043 |
0.145 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.611 |
0.294 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.064 |
0.180 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.622 |
0.166 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.247 |
0.188 |
OPCl |
Phosphorus oxychloride |
rPO |
1.462 |
1.569 |
0.107 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.401 |
0.106 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.041 |
0.152 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.800 |
0.159 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.006 |
0.101 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.634 |
-0.257 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.635 |
0.230 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.833 |
0.230 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.874 |
0.161 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.803 |
0.141 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.192 |
0.198 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.739 |
0.133 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.479 |
0.178 |
127 molecules.