Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.627 |
0.142 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.624 |
0.193 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.917 |
0.140 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.867 |
0.123 |
CF3Cl |
Methane, chlorotrifluoro- |
rCCl |
1.752 |
1.894 |
0.142 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.432 |
0.357 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCC |
1.511 |
1.620 |
0.109 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.096 |
-0.434 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.451 |
0.352 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.781 |
0.107 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.862 |
0.117 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
1.992 |
-0.538 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.157 |
0.335 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
1.442 |
-0.140 |
GeH3CH3 |
methyl germane |
rGeH |
1.529 |
1.400 |
-0.129 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.881 |
0.167 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.809 |
0.113 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCCl |
1.704 |
1.806 |
0.102 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.691 |
0.130 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.597 |
0.192 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.709 |
0.179 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.239 |
3.154 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.458 |
2.371 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.265 |
0.789 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.827 |
0.740 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.785 |
0.687 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.776 |
0.678 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.511 |
0.441 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.097 |
-0.418 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.507 |
0.207 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.885 |
0.678 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.093 |
0.129 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.590 |
0.158 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.607 |
0.189 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.041 |
-0.130 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.818 |
0.414 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.819 |
0.405 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.943 |
0.302 |
NaH |
sodium hydride |
rNaH |
1.887 |
1.658 |
-0.228 |
HCl+ |
hydrogen chloride cation |
rHCl |
1.315 |
1.422 |
0.107 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
2.204 |
-0.157 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.646 |
0.112 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.757 |
-0.169 |
NaI |
Sodium Iodide |
rNaI |
2.711 |
2.538 |
-0.173 |
KH |
Potassium hydride |
rKH |
2.243 |
2.086 |
-0.157 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.217 |
0.101 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.052 |
0.161 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.091 |
0.103 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.077 |
0.102 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.581 |
0.168 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.707 |
0.121 |
GaF3 |
Gallium trifluoride |
rFGa |
1.725 |
1.595 |
-0.130 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.709 |
0.164 |
LiF |
lithium fluoride |
rLiF |
1.564 |
1.421 |
-0.143 |
FNO |
Nitrosyl fluoride |
rNO |
1.136 |
1.252 |
0.116 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.838 |
0.241 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.817 |
0.121 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.224 |
0.143 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
0.946 |
0.156 |
FNO2 |
Nitryl fluoride |
rNO |
1.180 |
1.286 |
0.106 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.771 |
0.301 |
NO+ |
nitric oxide cation |
rNO |
1.066 |
1.173 |
0.108 |
LiI |
Lithium Iodide |
rLiI |
2.392 |
2.272 |
-0.119 |
GaO |
Gallium monoxide |
rOGa |
1.743 |
1.422 |
-0.321 |
GeS |
Germanium monosulfide |
rSGe |
2.012 |
1.854 |
-0.158 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.026 |
-0.244 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
2.809 |
-0.780 |
ScO |
Scandium monoxide |
rOSc |
1.668 |
1.863 |
0.195 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.072 |
-0.378 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.757 |
-0.353 |
GeSe |
Germanium monoselenide |
rGeSe |
2.135 |
1.996 |
-0.139 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.607 |
-0.158 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.781 |
0.171 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.806 |
0.102 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.409 |
-0.480 |
LiS |
Lithium monosulfide |
rLiS |
2.150 |
2.010 |
-0.140 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.876 |
-0.176 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.440 |
0.120 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.013 |
-0.167 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.811 |
0.129 |
GeH3F |
monofluorogermane |
rGeH |
1.515 |
1.406 |
-0.108 |
GaH |
Gallium monohydride |
rGaH |
1.663 |
1.310 |
-0.353 |
GeH |
germylidene |
rGeH |
1.588 |
1.409 |
-0.179 |
XeF2 |
Xenon difluoride |
rFXe |
1.974 |
2.178 |
0.204 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.603 |
0.194 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.714 |
0.175 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.714 |
0.118 |
XeF4 |
Xenon tetrafluoride |
rFXe |
1.935 |
2.180 |
0.245 |
NH3BF3 |
Amminetrifluoroboron |
rBN |
1.673 |
1.944 |
0.271 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
2.027 |
0.152 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.247 |
0.217 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.692 |
0.116 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.239 |
0.199 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.056 |
-0.184 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.087 |
0.743 |
GaF |
Gallium monofluoride |
rFGa |
1.774 |
1.425 |
-0.350 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.871 |
0.106 |
MgH |
magnesium monohydride |
rMgH |
1.730 |
1.615 |
-0.114 |
IO |
Iodine monoxide |
rIO |
1.868 |
2.027 |
0.159 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
1.617 |
-0.128 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
1.554 |
-0.112 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.740 |
0.144 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.826 |
0.109 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.736 |
0.101 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
1.872 |
-0.330 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.579 |
0.131 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.459 |
0.141 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
1.447 |
-0.177 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.071 |
-0.329 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
1.915 |
-0.305 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.071 |
-0.189 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.600 |
0.143 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.169 |
0.111 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.003 |
-0.349 |
GeH2 |
germylene |
rGeH |
1.588 |
1.432 |
-0.157 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.742 |
0.101 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.358 |
-0.721 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.410 |
-0.495 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.737 |
-1.153 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.800 |
0.395 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.863 |
0.260 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.838 |
0.125 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.112 |
0.118 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.485 |
0.183 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.831 |
-0.119 |
NaS |
Sodium sulfide |
rNaS |
2.489 |
2.223 |
-0.266 |
126 molecules.