Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.618 |
0.133 |
CH3SOCH3 |
Dimethyl sulfoxide |
rCS |
1.799 |
1.917 |
0.118 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.621 |
0.190 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.957 |
0.180 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.882 |
0.138 |
CF3Cl |
Methane, chlorotrifluoro- |
rCCl |
1.752 |
1.915 |
0.163 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.429 |
0.354 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCC |
1.511 |
1.628 |
0.117 |
CF3OF |
Trifluoromethylhypofluorite |
rCO |
1.395 |
1.504 |
0.109 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.098 |
-0.432 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.456 |
0.357 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.799 |
0.125 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.877 |
0.132 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.511 |
0.104 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.154 |
-0.376 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.137 |
0.315 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
1.451 |
-0.130 |
GeH3CH3 |
methyl germane |
rGeH |
1.529 |
1.408 |
-0.121 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.892 |
0.178 |
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 |
1.721 |
0.160 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.750 |
0.220 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.601 |
0.196 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.246 |
3.161 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.463 |
2.376 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.270 |
0.794 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.832 |
0.745 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.788 |
0.690 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.778 |
0.680 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.515 |
0.445 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.100 |
-0.415 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.509 |
0.209 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.950 |
0.743 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.100 |
0.136 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.725 |
0.118 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.607 |
0.174 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.622 |
0.204 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.050 |
-0.120 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
2.060 |
0.419 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.790 |
0.386 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.788 |
0.374 |
NaH |
sodium hydride |
rNaH |
1.887 |
1.667 |
-0.219 |
HCl+ |
hydrogen chloride cation |
rHCl |
1.315 |
1.424 |
0.109 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
2.209 |
-0.152 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.666 |
0.132 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.762 |
-0.164 |
NaI |
Sodium Iodide |
rNaI |
2.711 |
2.542 |
-0.169 |
KH |
Potassium hydride |
rKH |
2.243 |
2.102 |
-0.140 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.368 |
0.156 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.233 |
0.117 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.068 |
0.176 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.100 |
0.112 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.079 |
0.104 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.582 |
0.169 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.742 |
0.156 |
GaF3 |
Gallium trifluoride |
rFGa |
1.725 |
1.604 |
-0.121 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.734 |
0.189 |
LiF |
lithium fluoride |
rLiF |
1.564 |
1.439 |
-0.125 |
FNO |
Nitrosyl fluoride |
rNO |
1.136 |
1.260 |
0.124 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.729 |
0.101 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.864 |
0.267 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.849 |
0.152 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.248 |
0.167 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
0.944 |
0.154 |
FNO2 |
Nitryl fluoride |
rNO |
1.180 |
1.292 |
0.112 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.706 |
0.113 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.863 |
0.110 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.783 |
0.314 |
NO+ |
nitric oxide cation |
rNO |
1.066 |
1.187 |
0.121 |
LiI |
Lithium Iodide |
rLiI |
2.392 |
2.281 |
-0.111 |
GaO |
Gallium monoxide |
rOGa |
1.743 |
1.399 |
-0.344 |
GeS |
Germanium monosulfide |
rSGe |
2.012 |
1.858 |
-0.154 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.111 |
-0.159 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
2.833 |
-0.756 |
ScO |
Scandium monoxide |
rOSc |
1.668 |
1.865 |
0.197 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.046 |
-0.404 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.769 |
-0.341 |
GeSe |
Germanium monoselenide |
rGeSe |
2.135 |
1.995 |
-0.140 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.638 |
-0.127 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.000 |
-0.100 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.785 |
0.175 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.851 |
0.147 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.463 |
-0.426 |
LiS |
Lithium monosulfide |
rLiS |
2.150 |
2.020 |
-0.130 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.883 |
-0.169 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.479 |
0.159 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.025 |
-0.155 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.839 |
0.157 |
GeH3F |
monofluorogermane |
rGeH |
1.515 |
1.413 |
-0.102 |
GaH |
Gallium monohydride |
rGaH |
1.663 |
1.353 |
-0.310 |
GeH |
germylidene |
rGeH |
1.588 |
1.406 |
-0.182 |
XeF2 |
Xenon difluoride |
rFXe |
1.974 |
2.245 |
0.270 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.747 |
0.208 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.599 |
0.190 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.741 |
0.145 |
XeF4 |
Xenon tetrafluoride |
rFXe |
1.935 |
2.236 |
0.301 |
NH3BF3 |
Amminetrifluoroboron |
rBN |
1.673 |
2.014 |
0.341 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
2.067 |
0.192 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.286 |
0.256 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.719 |
0.143 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.539 |
0.115 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.587 |
0.106 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.247 |
0.207 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.062 |
-0.178 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.095 |
0.751 |
GaF |
Gallium monofluoride |
rFGa |
1.774 |
1.430 |
-0.345 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.873 |
0.108 |
MgH |
magnesium monohydride |
rMgH |
1.730 |
1.626 |
-0.103 |
IO |
Iodine monoxide |
rIO |
1.868 |
2.043 |
0.175 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
1.603 |
-0.142 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
1.554 |
-0.111 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.750 |
0.154 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.080 |
0.104 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.839 |
0.121 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.753 |
0.118 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
1.893 |
-0.308 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.576 |
0.128 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.258 |
0.103 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.461 |
0.143 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
1.445 |
-0.180 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.076 |
-0.324 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
1.917 |
-0.303 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.076 |
-0.184 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.614 |
0.158 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
1.985 |
0.101 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.185 |
0.127 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.029 |
-0.324 |
GeH2 |
germylene |
rGeH |
1.588 |
1.432 |
-0.156 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.759 |
0.117 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.381 |
-0.698 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.457 |
-0.448 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.702 |
-1.188 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.761 |
0.356 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.914 |
0.311 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.885 |
0.172 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.129 |
0.135 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.499 |
0.197 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.531 |
-0.419 |
NaS |
Sodium sulfide |
rNaS |
2.489 |
2.229 |
-0.260 |
140 molecules.