Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.676 |
0.191 |
CH3SOCH3 |
Dimethyl sulfoxide |
rCS |
1.799 |
1.930 |
0.131 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.646 |
0.215 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.912 |
0.135 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.855 |
0.100 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.928 |
0.130 |
CHF2Cl |
difluorochloromethane |
rCCl |
1.747 |
1.864 |
0.117 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.847 |
0.103 |
SiCl3CH3 |
methyltrichlorosilane |
rSiCl |
2.026 |
2.177 |
0.151 |
ClCOClCO |
Oxalyl chloride |
rCCl |
1.744 |
1.851 |
0.107 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
rCCl |
1.742 |
1.845 |
0.103 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.432 |
0.357 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.286 |
0.982 |
CBrClF2 |
Methane, bromochlorodifluoro- |
rCCl |
1.736 |
1.851 |
0.115 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
2.018 |
0.103 |
C2H4S |
Thiirane |
rCS |
1.815 |
1.926 |
0.111 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
1.904 |
0.108 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
1.898 |
0.102 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.105 |
-0.425 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.453 |
0.354 |
CH2FCl |
fluorochloromethane |
rCCl |
1.762 |
1.877 |
0.115 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.877 |
0.203 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.855 |
0.110 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
rCCl |
1.799 |
1.904 |
0.105 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.516 |
0.109 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.923 |
0.144 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.142 |
0.320 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.720 |
0.130 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.903 |
0.189 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.846 |
0.150 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCCl |
1.704 |
1.805 |
0.101 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.756 |
0.195 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.092 |
0.117 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.782 |
0.252 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.601 |
0.196 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.251 |
3.166 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.453 |
2.366 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.289 |
0.813 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.838 |
0.751 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.791 |
0.693 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.773 |
0.675 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.534 |
0.464 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.101 |
-0.414 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.531 |
0.231 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.872 |
0.665 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.915 |
0.155 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.942 |
0.121 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.182 |
0.149 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.254 |
0.216 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.721 |
0.114 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.634 |
0.202 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.632 |
0.214 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.816 |
0.150 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
2.030 |
0.389 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.704 |
0.300 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.694 |
0.280 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.694 |
0.160 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
1.710 |
0.133 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.508 |
0.102 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.353 |
0.277 |
SOCl2 |
thionyl chloride |
rSO |
1.443 |
1.614 |
0.171 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.467 |
0.186 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
2.931 |
0.110 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.423 |
0.101 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.138 |
0.247 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.208 |
0.220 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.802 |
0.217 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.594 |
0.181 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.473 |
0.108 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.760 |
0.215 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.811 |
0.165 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.309 |
0.144 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.757 |
0.101 |
BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.902 |
0.181 |
BrF3 |
Bromine trifluoride |
rFBr |
1.810 |
1.953 |
0.143 |
KF |
Potassium Fluoride |
rKF |
2.171 |
2.294 |
0.122 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.901 |
0.212 |
BrF5 |
bromine pentafluoride |
rFBr |
1.774 |
1.931 |
0.157 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.761 |
0.145 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.373 |
0.153 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.785 |
0.157 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.893 |
0.296 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.894 |
0.197 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.855 |
0.158 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.269 |
0.188 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.295 |
0.132 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.818 |
0.224 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.931 |
0.177 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.743 |
0.273 |
GeCl2 |
Germanium dichloride |
rClGe |
2.186 |
2.298 |
0.112 |
SiO |
Silicon monoxide |
rSiO |
1.510 |
1.613 |
0.103 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.883 |
0.101 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.229 |
0.216 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.670 |
0.144 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.734 |
0.130 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.389 |
0.119 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.623 |
0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.290 |
-0.160 |
SiC2 |
Silicon dicarbide |
rCSi |
1.836 |
1.938 |
0.101 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.192 |
0.115 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.108 |
0.132 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.532 |
-0.568 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.919 |
0.154 |
P2 |
Phosphorus diatomic |
rPP |
1.893 |
1.996 |
0.103 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.292 |
0.126 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.572 |
0.137 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.015 |
-0.205 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.792 |
0.182 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.043 |
0.143 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
2.017 |
0.313 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.313 |
-0.112 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
2.048 |
0.119 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.769 |
0.449 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.878 |
0.120 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.118 |
0.201 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.751 |
0.111 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.260 |
0.204 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.817 |
0.135 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.683 |
0.121 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.313 |
0.103 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.200 |
0.149 |
HOBr |
Hypobromous acid |
rBrO |
1.834 |
1.962 |
0.128 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.718 |
0.124 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.363 |
0.126 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.288 |
0.158 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.885 |
0.235 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
2.114 |
0.224 |
FSSF |
Difluorodisulfane |
rFS |
1.635 |
1.805 |
0.170 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.773 |
0.234 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.786 |
0.190 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.593 |
0.184 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
2.082 |
0.207 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.326 |
0.296 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.767 |
0.191 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.760 |
0.172 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.701 |
0.125 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.137 |
0.170 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.657 |
0.176 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.659 |
0.159 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.581 |
0.157 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.409 |
0.369 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.256 |
0.912 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.255 |
0.202 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.256 |
0.202 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.336 |
0.200 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.880 |
0.121 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.734 |
0.155 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.246 |
0.179 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.236 |
0.175 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.921 |
0.156 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.825 |
0.120 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.825 |
0.106 |
PO- |
phosphorus monoxide anion |
rOP |
1.540 |
1.705 |
0.165 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.614 |
0.138 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.187 |
0.184 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.331 |
0.174 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.352 |
0.143 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.235 |
0.140 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.702 |
0.137 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.765 |
0.169 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.186 |
0.210 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.692 |
0.255 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.870 |
0.153 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.775 |
0.140 |
PF+ |
phosphorus monofluoride cation |
rFP |
1.500 |
1.673 |
0.173 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.755 |
0.156 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.306 |
0.104 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.866 |
0.223 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.569 |
0.121 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.760 |
0.605 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.071 |
0.173 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.626 |
0.308 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.106 |
0.221 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.652 |
0.195 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.283 |
0.224 |
OPCl |
Phosphorus oxychloride |
rPO |
1.462 |
1.594 |
0.132 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.410 |
0.115 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.071 |
0.182 |
S2+ |
sulfur diatomic cation |
rSS |
1.825 |
1.992 |
0.167 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.842 |
0.200 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.537 |
-0.354 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.956 |
0.353 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.651 |
0.246 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.958 |
0.245 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.337 |
0.121 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.836 |
0.175 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.225 |
0.231 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.766 |
0.160 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.512 |
0.210 |
189 molecules.