Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3SOCH3 |
Dimethyl sulfoxide |
rCS |
1.799 |
1.946 |
0.147 |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.624 |
0.139 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.992 |
0.215 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.631 |
0.200 |
CCl2O |
Phosgene |
rCCl |
1.737 |
1.845 |
0.108 |
CHF2Cl |
difluorochloromethane |
rCCl |
1.747 |
1.923 |
0.176 |
CBrCl3 |
Methane, bromotrichloro- |
rCCl |
1.765 |
1.868 |
0.103 |
CFCl3 |
Trichloromonofluoromethane |
rCCl |
1.764 |
1.877 |
0.113 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.904 |
0.160 |
CF3Cl |
Methane, chlorotrifluoro- |
rCCl |
1.752 |
1.939 |
0.187 |
C2F6 |
hexafluoroethane |
rCC |
1.560 |
1.705 |
0.145 |
C3F8 |
perfluoropropane |
rCC |
1.546 |
1.677 |
0.131 |
ClCOClCO |
Oxalyl chloride |
rCCl |
1.744 |
1.861 |
0.117 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.554 |
0.106 |
CH2N2 |
diazirine |
rNN |
1.228 |
1.332 |
0.104 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.437 |
0.362 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.261 |
0.958 |
N2H4 |
Hydrazine |
rNN |
1.446 |
1.550 |
0.104 |
CBrClF2 |
Methane, bromochlorodifluoro- |
rCCl |
1.736 |
1.931 |
0.195 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCC |
1.511 |
1.647 |
0.136 |
CF3OF |
Trifluoromethylhypofluorite |
rCO |
1.395 |
1.520 |
0.125 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCC |
1.494 |
1.595 |
0.101 |
ClCN |
chlorocyanogen |
rCCl |
1.629 |
1.730 |
0.101 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
rNO |
1.170 |
1.272 |
0.102 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.101 |
-0.429 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.469 |
0.370 |
CH2FCl |
fluorochloromethane |
rCCl |
1.762 |
1.886 |
0.124 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.816 |
0.142 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.899 |
0.154 |
CH3NO3 |
Methyl nitrate |
rNO |
1.402 |
1.538 |
0.136 |
CH3NO3 |
Methyl nitrate |
rNO |
1.205 |
1.308 |
0.103 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.534 |
0.127 |
CH3NO |
nitrosomethane |
rCN |
1.482 |
1.597 |
0.115 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.055 |
-0.475 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.142 |
0.320 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
1.018 |
0.106 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
1.454 |
-0.128 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
1.891 |
-0.156 |
GeH3CH3 |
methyl germane |
rGeH |
1.529 |
1.402 |
-0.127 |
CCl2 |
dichloromethylene |
rCCl |
1.711 |
1.852 |
0.141 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.914 |
0.200 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.832 |
0.136 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCCl |
1.704 |
1.833 |
0.128 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.735 |
0.175 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.209 |
1.310 |
0.102 |
ClNO |
Nitrosyl chloride |
rNO |
1.139 |
1.244 |
0.105 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.767 |
0.237 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.615 |
0.210 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.260 |
3.175 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.486 |
2.399 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.281 |
0.805 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.838 |
0.751 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.793 |
0.695 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.783 |
0.685 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.526 |
0.456 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.103 |
-0.412 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.520 |
0.220 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.985 |
0.778 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.118 |
0.154 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.869 |
0.109 |
CCl |
carbon monochloride |
rCCl |
1.649 |
1.816 |
0.167 |
C2H6N2O2 |
Dimethylnitroamine |
rNN |
1.382 |
1.600 |
0.218 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.734 |
0.127 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.619 |
0.186 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.636 |
0.219 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.050 |
-0.121 |
C2Cl2 |
dichloroacetylene |
rCCl |
1.612 |
1.722 |
0.110 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
2.096 |
0.455 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.811 |
0.407 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.808 |
0.394 |
ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.806 |
0.406 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.990 |
0.392 |
NaH |
sodium hydride |
rNaH |
1.887 |
1.672 |
-0.214 |
HCl+ |
hydrogen chloride cation |
rHCl |
1.315 |
1.430 |
0.115 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
2.213 |
-0.148 |
NaBr |
Sodium Bromide |
rNaBr |
2.502 |
2.313 |
-0.189 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.675 |
0.141 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
1.680 |
0.103 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.849 |
0.275 |
H2SO4 |
Sulfuric acid |
rSO |
1.422 |
1.620 |
0.198 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.765 |
-0.161 |
NaI |
Sodium Iodide |
rNaI |
2.711 |
2.548 |
-0.164 |
KH |
Potassium hydride |
rKH |
2.243 |
2.110 |
-0.133 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.515 |
0.109 |
HNO3 |
Nitric acid |
rNO |
1.199 |
1.304 |
0.105 |
HNO3 |
Nitric acid |
rNO |
1.211 |
1.313 |
0.102 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.267 |
0.191 |
SOCl2 |
thionyl chloride |
rSO |
1.443 |
1.569 |
0.126 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
2.150 |
0.107 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.382 |
0.169 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
1.921 |
-0.130 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.247 |
0.131 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.088 |
0.197 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.121 |
0.133 |
HNO2 |
Nitrous acid |
rNO |
1.169 |
1.272 |
0.103 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.085 |
0.110 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.592 |
0.179 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.756 |
0.171 |
GaF3 |
Gallium trifluoride |
rFGa |
1.725 |
1.604 |
-0.121 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.671 |
0.110 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.747 |
0.202 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.747 |
0.101 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.760 |
0.104 |
BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.924 |
0.203 |
BrF3 |
Bromine trifluoride |
rFBr |
1.810 |
1.925 |
0.115 |
LiF |
lithium fluoride |
rLiF |
1.564 |
1.439 |
-0.125 |
FNO |
Nitrosyl fluoride |
rNO |
1.136 |
1.271 |
0.135 |
FNO3 |
Fluorine nitrate |
rNO |
1.184 |
1.300 |
0.116 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.742 |
0.113 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.883 |
0.286 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.865 |
0.169 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.804 |
0.107 |
Cl2O |
Dichlorine monoxide |
rClO |
1.696 |
1.811 |
0.115 |
SO2Cl2 |
Sulfuryl chloride |
rSCl |
2.076 |
2.311 |
0.235 |
SO2Cl2 |
Sulfuryl chloride |
rSO |
1.443 |
1.607 |
0.164 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.261 |
0.180 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
0.948 |
0.158 |
FNO2 |
Nitryl fluoride |
rNO |
1.180 |
1.305 |
0.125 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.716 |
0.123 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
2.042 |
0.111 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.166 |
0.109 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.883 |
0.130 |
Cl3PO |
Phosphoryl chloride |
rPCl |
1.989 |
2.176 |
0.187 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.020 |
2.176 |
0.156 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.801 |
0.331 |
NO+ |
nitric oxide cation |
rNO |
1.066 |
1.196 |
0.130 |
NO2 |
Nitrogen dioxide |
rNO |
1.193 |
1.303 |
0.110 |
LiI |
Lithium Iodide |
rLiI |
2.392 |
2.280 |
-0.112 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.888 |
0.106 |
N2O4 |
Dinitrogen tetroxide |
rNO |
1.190 |
1.294 |
0.104 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.142 |
3.615 |
2.473 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.202 |
2.594 |
1.392 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.217 |
1.862 |
0.645 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.245 |
-0.619 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.126 |
0.113 |
GaO |
Gallium monoxide |
rOGa |
1.743 |
1.397 |
-0.346 |
GeS |
Germanium monosulfide |
rSGe |
2.012 |
1.860 |
-0.152 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.116 |
-0.154 |
MgS |
magnesium sulfide |
rMgS |
2.143 |
1.999 |
-0.144 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
2.836 |
-0.753 |
ScO |
Scandium monoxide |
rOSc |
1.668 |
1.869 |
0.201 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.002 |
-0.448 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.770 |
-0.340 |
GeSe |
Germanium monoselenide |
rGeSe |
2.135 |
1.995 |
-0.140 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.644 |
-0.121 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.000 |
-0.100 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.799 |
0.189 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
2.337 |
-0.247 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.869 |
0.165 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.451 |
-0.438 |
LiS |
Lithium monosulfide |
rLiS |
2.150 |
2.020 |
-0.130 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.889 |
-0.163 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.501 |
0.181 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.868 |
0.110 |
BrNO |
Nitrosyl bromide |
rNO |
1.146 |
1.255 |
0.109 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.987 |
0.147 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.030 |
-0.150 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.848 |
0.166 |
F3PO |
Phosphoryl fluoride |
rFP |
1.524 |
1.670 |
0.146 |
F3PO |
Phosphoryl fluoride |
rPO |
1.436 |
1.552 |
0.116 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.531 |
-0.214 |
GeH3F |
monofluorogermane |
rGeH |
1.515 |
1.406 |
-0.108 |
GaH |
Gallium monohydride |
rGaH |
1.663 |
1.337 |
-0.326 |
GeH |
germylidene |
rGeH |
1.588 |
1.396 |
-0.192 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.955 |
0.305 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
2.099 |
0.209 |
XeF2 |
Xenon difluoride |
rFXe |
1.974 |
2.266 |
0.291 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.763 |
0.224 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.613 |
0.204 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.756 |
0.160 |
XeF4 |
Xenon tetrafluoride |
rFXe |
1.935 |
2.257 |
0.322 |
NH3BF3 |
Amminetrifluoroboron |
rBN |
1.673 |
2.089 |
0.416 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
2.086 |
0.211 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.316 |
0.286 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.733 |
0.157 |
N2F2 |
(Z)-Difluorodiazene |
rNN |
1.214 |
1.352 |
0.138 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.695 |
0.107 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.547 |
0.123 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.598 |
0.117 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.602 |
0.102 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.260 |
0.220 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.070 |
-0.170 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.115 |
0.771 |
F3NO |
Nitrogen trifluoride oxide |
rNO |
1.158 |
1.296 |
0.138 |
GaF |
Gallium monofluoride |
rFGa |
1.774 |
1.428 |
-0.346 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.884 |
0.119 |
MgH+ |
magnesium monohydride cation |
rMgH |
1.652 |
1.542 |
-0.110 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.410 |
-0.180 |
C2H4O4 |
Formic acid dimer |
rCO |
1.217 |
1.317 |
0.100 |
IO |
Iodine monoxide |
rIO |
1.868 |
2.048 |
0.180 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
1.598 |
-0.147 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
1.552 |
-0.114 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.763 |
0.167 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.097 |
0.122 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.848 |
0.131 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.763 |
0.128 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
1.892 |
-0.309 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.585 |
0.137 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.750 |
0.107 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.316 |
0.161 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.471 |
0.153 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
1.444 |
-0.181 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.088 |
-0.312 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
1.929 |
-0.291 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.088 |
-0.172 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.626 |
0.169 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.004 |
0.120 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.207 |
0.149 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.028 |
-0.324 |
As2 |
Arsenic diatomic |
rAsAs |
2.103 |
1.997 |
-0.105 |
GeH2 |
germylene |
rGeH |
1.588 |
1.426 |
-0.163 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.776 |
0.134 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.388 |
-0.691 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.474 |
-0.431 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.725 |
-1.165 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.779 |
0.374 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.937 |
0.334 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.904 |
0.191 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.395 |
-0.306 |
C5H6 |
Propellane |
rCC |
1.596 |
1.706 |
0.110 |
C2H3NO |
Nitrosoethylene |
rCN |
1.439 |
1.543 |
0.104 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.152 |
0.158 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.528 |
0.227 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.543 |
-0.407 |
NaS |
Sodium sulfide |
rNaS |
2.489 |
2.236 |
-0.253 |
225 molecules.