Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.957 |
-1.026 |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.617 |
0.132 |
CH3SOCH3 |
Dimethyl sulfoxide |
rCS |
1.799 |
1.916 |
0.117 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.966 |
0.189 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.619 |
0.188 |
CHF2Cl |
difluorochloromethane |
rCCl |
1.747 |
1.904 |
0.157 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.882 |
0.138 |
CF3Cl |
Methane, chlorotrifluoro- |
rCCl |
1.752 |
1.915 |
0.163 |
C2F6 |
hexafluoroethane |
rCC |
1.560 |
1.689 |
0.129 |
C3F8 |
perfluoropropane |
rCC |
1.546 |
1.663 |
0.117 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.428 |
0.353 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.234 |
0.931 |
CBrClF2 |
Methane, bromochlorodifluoro- |
rCCl |
1.736 |
1.906 |
0.171 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCC |
1.511 |
1.629 |
0.118 |
CF3OF |
Trifluoromethylhypofluorite |
rCO |
1.395 |
1.504 |
0.109 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.097 |
-0.433 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.455 |
0.356 |
CH2FCl |
fluorochloromethane |
rCCl |
1.762 |
1.868 |
0.106 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.798 |
0.124 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.877 |
0.132 |
CH3NO3 |
Methyl nitrate |
rNO |
1.402 |
1.521 |
0.119 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.511 |
0.104 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.060 |
-0.470 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.139 |
0.317 |
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 |
1.408 |
-0.121 |
CCl2 |
dichloromethylene |
rCCl |
1.711 |
1.838 |
0.126 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.893 |
0.179 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.816 |
0.120 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCCl |
1.704 |
1.814 |
0.110 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.722 |
0.162 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.746 |
0.216 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.600 |
0.195 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.243 |
3.158 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.462 |
2.375 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.268 |
0.792 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.830 |
0.743 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.787 |
0.689 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.777 |
0.679 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.514 |
0.444 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.099 |
-0.416 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.508 |
0.208 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.946 |
0.739 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.101 |
0.137 |
CCl |
carbon monochloride |
rCCl |
1.649 |
1.804 |
0.154 |
C2H6N2O2 |
Dimethylnitroamine |
rNN |
1.382 |
1.576 |
0.194 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.724 |
0.117 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.604 |
0.172 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.619 |
0.202 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.052 |
-0.118 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
2.053 |
0.412 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.792 |
0.388 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.791 |
0.377 |
ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.785 |
0.385 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.973 |
0.375 |
NaH |
sodium hydride |
rNaH |
1.887 |
1.671 |
-0.216 |
HCl+ |
hydrogen chloride cation |
rHCl |
1.315 |
1.426 |
0.111 |
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 |
1.662 |
0.128 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.829 |
0.255 |
H2SO4 |
Sulfuric acid |
rSO |
1.422 |
1.607 |
0.185 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.764 |
-0.162 |
NaI |
Sodium Iodide |
rNaI |
2.711 |
2.544 |
-0.167 |
KH |
Potassium hydride |
rKH |
2.243 |
2.103 |
-0.140 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.246 |
0.170 |
SOCl2 |
thionyl chloride |
rSO |
1.443 |
1.560 |
0.117 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.369 |
0.157 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.237 |
0.121 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.070 |
0.179 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.099 |
0.111 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.079 |
0.104 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.580 |
0.167 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.738 |
0.153 |
GaF3 |
Gallium trifluoride |
rFGa |
1.725 |
1.608 |
-0.117 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.663 |
0.102 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.734 |
0.189 |
BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.909 |
0.188 |
BrF3 |
Bromine trifluoride |
rFBr |
1.810 |
1.911 |
0.101 |
LiF |
lithium fluoride |
rLiF |
1.564 |
1.442 |
-0.122 |
FNO |
Nitrosyl fluoride |
rNO |
1.136 |
1.260 |
0.124 |
FNO3 |
Fluorine nitrate |
rNO |
1.184 |
1.290 |
0.106 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.731 |
0.102 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.864 |
0.268 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.847 |
0.151 |
Cl2O |
Dichlorine monoxide |
rClO |
1.696 |
1.798 |
0.102 |
SO2Cl2 |
Sulfuryl chloride |
rSCl |
2.076 |
2.285 |
0.209 |
SO2Cl2 |
Sulfuryl chloride |
rSO |
1.443 |
1.594 |
0.151 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.255 |
0.174 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
0.947 |
0.157 |
FNO2 |
Nitryl fluoride |
rNO |
1.180 |
1.292 |
0.112 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.708 |
0.114 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.862 |
0.109 |
Cl3PO |
Phosphoryl chloride |
rPCl |
1.989 |
2.154 |
0.165 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.020 |
2.156 |
0.136 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.783 |
0.313 |
NO+ |
nitric oxide cation |
rNO |
1.066 |
1.189 |
0.124 |
LiI |
Lithium Iodide |
rLiI |
2.392 |
2.281 |
-0.111 |
GaO |
Gallium monoxide |
rOGa |
1.743 |
1.403 |
-0.340 |
GeS |
Germanium monosulfide |
rSGe |
2.012 |
1.858 |
-0.154 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.090 |
-0.180 |
MgS |
magnesium sulfide |
rMgS |
2.143 |
1.985 |
-0.157 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
2.825 |
-0.764 |
ScO |
Scandium monoxide |
rOSc |
1.668 |
1.865 |
0.197 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.039 |
-0.411 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.768 |
-0.342 |
GeSe |
Germanium monoselenide |
rGeSe |
2.135 |
1.995 |
-0.139 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.644 |
-0.121 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.787 |
0.176 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
2.337 |
-0.247 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.847 |
0.142 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.452 |
-0.437 |
LiS |
Lithium monosulfide |
rLiS |
2.150 |
2.020 |
-0.130 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.886 |
-0.165 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.282 |
0.524 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.491 |
0.171 |
BrNO |
Nitrosyl bromide |
rNBr |
2.140 |
2.020 |
-0.120 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.968 |
0.128 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.023 |
-0.157 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.834 |
0.152 |
F3PO |
Phosphoryl fluoride |
rFP |
1.524 |
1.660 |
0.136 |
F3PO |
Phosphoryl fluoride |
rPO |
1.436 |
1.544 |
0.108 |
GeH3F |
monofluorogermane |
rGeH |
1.515 |
1.413 |
-0.102 |
GaH |
Gallium monohydride |
rGaH |
1.663 |
1.360 |
-0.303 |
GeH |
germylidene |
rGeH |
1.588 |
1.409 |
-0.179 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.936 |
0.286 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
2.076 |
0.186 |
XeF2 |
Xenon difluoride |
rFXe |
1.974 |
2.238 |
0.264 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.744 |
0.205 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.597 |
0.188 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.738 |
0.142 |
XeF4 |
Xenon tetrafluoride |
rFXe |
1.935 |
2.230 |
0.295 |
NH3BF3 |
Amminetrifluoroboron |
rBN |
1.673 |
2.019 |
0.346 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
2.066 |
0.191 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.285 |
0.254 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.716 |
0.140 |
N2F2 |
(Z)-Difluorodiazene |
rNN |
1.214 |
1.341 |
0.127 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.190 |
0.223 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.535 |
0.111 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.585 |
0.104 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.244 |
0.204 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.059 |
-0.181 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.093 |
0.750 |
F3NO |
Nitrogen trifluoride oxide |
rNO |
1.158 |
1.285 |
0.127 |
GaF |
Gallium monofluoride |
rFGa |
1.774 |
1.434 |
-0.340 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.873 |
0.108 |
MgH+ |
magnesium monohydride cation |
rMgH |
1.652 |
1.536 |
-0.116 |
MgH |
magnesium monohydride |
rMgH |
1.730 |
1.628 |
-0.101 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.405 |
-0.185 |
IO |
Iodine monoxide |
rIO |
1.868 |
2.036 |
0.169 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
1.609 |
-0.136 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
1.560 |
-0.106 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.748 |
0.152 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.076 |
0.101 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.581 |
0.145 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.835 |
0.117 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.750 |
0.115 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
1.898 |
-0.304 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.575 |
0.127 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.456 |
0.139 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
1.449 |
-0.176 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.072 |
-0.328 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
1.913 |
-0.307 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.072 |
-0.188 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.612 |
0.155 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.182 |
0.123 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.032 |
-0.321 |
As2 |
Arsenic diatomic |
rAsAs |
2.103 |
1.992 |
-0.111 |
GeH2 |
germylene |
rGeH |
1.588 |
1.434 |
-0.154 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.756 |
0.114 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.377 |
-0.702 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.439 |
-0.466 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.718 |
-1.172 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.764 |
0.359 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.911 |
0.308 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.884 |
0.171 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.380 |
-0.321 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.193 |
0.122 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.127 |
0.133 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.507 |
0.206 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.595 |
-0.355 |
NaS |
Sodium sulfide |
rNaS |
2.489 |
2.230 |
-0.259 |
183 molecules.