Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.676 |
0.191 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.631 |
0.200 |
SiCl3CH3 |
methyltrichlorosilane |
rSiCl |
2.026 |
2.149 |
0.123 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.432 |
0.357 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.095 |
-0.435 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.436 |
0.337 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.809 |
0.135 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.122 |
0.300 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.691 |
0.101 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.858 |
0.144 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.819 |
0.122 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.700 |
0.139 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.703 |
0.173 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.575 |
0.170 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.215 |
3.130 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.430 |
2.343 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.268 |
0.792 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.821 |
0.734 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.776 |
0.678 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.761 |
0.663 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.522 |
0.452 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.089 |
-0.426 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.521 |
0.221 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.755 |
0.548 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.931 |
0.111 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.161 |
0.128 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.223 |
0.185 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.584 |
0.152 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.590 |
0.172 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.678 |
0.274 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.670 |
0.256 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.840 |
0.199 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.654 |
0.120 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.427 |
0.146 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.082 |
0.190 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.169 |
0.181 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.562 |
0.149 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.727 |
0.141 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.701 |
0.156 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.752 |
0.106 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.272 |
0.106 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.736 |
0.120 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.334 |
0.114 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.736 |
0.108 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.744 |
0.147 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.823 |
0.126 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.800 |
0.103 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.187 |
0.106 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.287 |
0.123 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.794 |
0.200 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.862 |
0.109 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.694 |
0.224 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.192 |
0.180 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.641 |
0.114 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.708 |
0.103 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.391 |
-0.198 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.293 |
-0.157 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.636 |
-0.464 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.540 |
0.105 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.785 |
0.175 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.005 |
0.105 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.827 |
0.123 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.607 |
0.287 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.007 |
0.249 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.070 |
0.153 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.230 |
0.174 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.181 |
0.130 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.697 |
0.102 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.345 |
0.108 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.277 |
0.147 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.576 |
0.167 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.704 |
0.165 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.724 |
0.128 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
1.983 |
0.108 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.236 |
0.206 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.713 |
0.137 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.714 |
0.126 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.678 |
0.102 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.612 |
0.131 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.610 |
0.110 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.531 |
0.107 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.378 |
0.338 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.222 |
0.878 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.222 |
0.169 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.222 |
0.168 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.296 |
0.160 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.697 |
0.118 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.225 |
0.158 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.219 |
0.158 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.917 |
0.152 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.801 |
0.341 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.163 |
0.161 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.294 |
0.137 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.339 |
0.130 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.210 |
0.115 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.671 |
0.106 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.740 |
0.144 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.162 |
0.187 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.849 |
0.131 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.716 |
0.117 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.780 |
0.137 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.056 |
0.158 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.287 |
0.132 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.608 |
0.290 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.046 |
0.162 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.608 |
0.152 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.233 |
0.175 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.403 |
0.109 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.030 |
0.141 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.780 |
0.138 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.953 |
-0.126 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.804 |
-0.101 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.644 |
0.239 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.779 |
0.176 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.830 |
0.117 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.787 |
0.125 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.183 |
0.189 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.722 |
0.116 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.472 |
0.171 |
119 molecules.