Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.675 |
0.190 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.632 |
0.201 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.429 |
0.354 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.096 |
-0.434 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.436 |
0.337 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.112 |
0.290 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.697 |
0.107 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.856 |
0.142 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.720 |
0.159 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.213 |
3.128 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.437 |
2.350 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.275 |
0.799 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.825 |
0.738 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.777 |
0.679 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.763 |
0.665 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.528 |
0.458 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.091 |
-0.424 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.527 |
0.227 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.772 |
0.565 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.160 |
0.127 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.216 |
0.178 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.591 |
0.159 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.596 |
0.179 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.666 |
0.132 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
1.683 |
0.106 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.430 |
0.149 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.080 |
0.189 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.719 |
0.174 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.769 |
0.123 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.270 |
0.105 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.746 |
0.130 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.750 |
0.121 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.769 |
0.172 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.840 |
0.144 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.811 |
0.113 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.209 |
0.128 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.269 |
0.105 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.801 |
0.208 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.870 |
0.117 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.700 |
0.230 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.645 |
0.119 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.711 |
0.107 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.295 |
-0.155 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.773 |
0.162 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.004 |
0.104 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.862 |
0.158 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.648 |
0.328 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.056 |
0.298 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.067 |
0.150 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.220 |
0.164 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.664 |
0.102 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.179 |
0.129 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.701 |
0.107 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.730 |
0.191 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.574 |
0.165 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.746 |
0.150 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.727 |
0.139 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.683 |
0.107 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.618 |
0.137 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.618 |
0.117 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.539 |
0.115 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.297 |
0.161 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.707 |
0.127 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.219 |
0.152 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.212 |
0.151 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.580 |
0.104 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.292 |
0.135 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.327 |
0.118 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.200 |
0.105 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.679 |
0.114 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.740 |
0.144 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.847 |
0.129 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.726 |
0.127 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.805 |
0.162 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.315 |
0.160 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.048 |
0.150 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.595 |
0.277 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.047 |
0.163 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.613 |
0.157 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.232 |
0.174 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.029 |
0.140 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.786 |
0.144 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.633 |
0.228 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.821 |
0.218 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.861 |
0.148 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.797 |
0.136 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.178 |
0.184 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.736 |
0.130 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.471 |
0.170 |
89 molecules.