Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.820 |
0.335 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.851 |
0.420 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.438 |
0.363 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.218 |
0.915 |
CBrClF2 |
Methane, bromochlorodifluoro- |
rCCl |
1.736 |
1.852 |
0.116 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.086 |
-0.444 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.433 |
0.334 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.310 |
-0.220 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.753 |
0.931 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
1.432 |
-0.149 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.850 |
0.136 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.797 |
0.101 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
1.862 |
-0.113 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.743 |
0.338 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.645 |
0.115 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.203 |
3.118 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.435 |
2.348 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.245 |
0.769 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.807 |
0.720 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.768 |
0.670 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.761 |
0.663 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.087 |
-0.428 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.497 |
0.427 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.492 |
0.192 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.754 |
0.547 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.068 |
0.104 |
CCl |
carbon monochloride |
rCCl |
1.649 |
1.793 |
0.143 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.559 |
0.127 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.599 |
0.181 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.047 |
-0.124 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
2.350 |
0.936 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
2.254 |
0.850 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.750 |
0.109 |
ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
2.358 |
0.958 |
NaH |
sodium hydride |
rNaH |
1.887 |
1.654 |
-0.233 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
2.220 |
-0.141 |
NaBr |
Sodium Bromide |
rNaBr |
2.502 |
2.324 |
-0.178 |
H2SO4 |
Sulfuric acid |
rSO |
1.422 |
1.774 |
0.352 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.694 |
0.120 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.753 |
-0.173 |
NaI |
Sodium Iodide |
rNaI |
2.711 |
2.561 |
-0.150 |
KH |
Potassium hydride |
rKH |
2.243 |
2.081 |
-0.162 |
SOCl2 |
thionyl chloride |
rSO |
1.443 |
1.566 |
0.123 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.013 |
0.121 |
LiNH2 |
lithium amide |
rLiN |
1.736 |
1.635 |
-0.101 |
MgF2 |
Magnesium fluoride |
rFMg |
1.770 |
1.665 |
-0.105 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.659 |
0.247 |
GaF3 |
Gallium trifluoride |
rFGa |
1.725 |
1.595 |
-0.130 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.675 |
0.130 |
LiF |
lithium fluoride |
rLiF |
1.564 |
1.407 |
-0.157 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.381 |
-0.131 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.796 |
0.199 |
SO2Cl2 |
Sulfuryl chloride |
rSO |
1.443 |
1.646 |
0.203 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
0.929 |
0.140 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.714 |
0.120 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
2.052 |
0.121 |
Cl3PO |
Phosphoryl chloride |
rPCl |
1.989 |
2.108 |
0.119 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.020 |
2.127 |
0.107 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.783 |
0.313 |
NO |
Nitric oxide |
rNO |
1.154 |
1.306 |
0.152 |
LiI |
Lithium Iodide |
rLiI |
2.392 |
2.280 |
-0.111 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.623 |
-0.159 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.604 |
-0.260 |
GaO |
Gallium monoxide |
rOGa |
1.743 |
1.494 |
-0.249 |
GeS |
Germanium monosulfide |
rSGe |
2.012 |
1.872 |
-0.140 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.133 |
-0.137 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
2.849 |
-0.740 |
ScO |
Scandium monoxide |
rOSc |
1.668 |
1.861 |
0.193 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
2.030 |
0.676 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.730 |
-0.380 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.231 |
-0.219 |
GeSe |
Germanium monoselenide |
rGeSe |
2.135 |
2.020 |
-0.114 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.557 |
-0.208 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.000 |
-0.100 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.802 |
0.191 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
2.343 |
-0.241 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.496 |
-0.393 |
LiS |
Lithium monosulfide |
rLiS |
2.150 |
2.010 |
-0.139 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.868 |
-0.183 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.422 |
0.664 |
BrNO |
Nitrosyl bromide |
rNBr |
2.140 |
1.946 |
-0.194 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.038 |
-0.142 |
F3PO |
Phosphoryl fluoride |
rPO |
1.436 |
1.556 |
0.120 |
GaH |
Gallium monohydride |
rGaH |
1.663 |
1.221 |
-0.442 |
GeH |
germylidene |
rGeH |
1.588 |
1.457 |
-0.131 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.866 |
0.216 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
2.059 |
0.169 |
XeF2 |
Xenon difluoride |
rFXe |
1.974 |
2.086 |
0.111 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.844 |
0.435 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.671 |
0.132 |
XeF4 |
Xenon tetrafluoride |
rFXe |
1.935 |
2.091 |
0.156 |
NH3BF3 |
Amminetrifluoroboron |
rBN |
1.673 |
1.905 |
0.232 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.212 |
0.182 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
3.986 |
2.019 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.983 |
0.559 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.237 |
0.197 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.055 |
-0.185 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.068 |
0.725 |
F3NO |
Nitrogen trifluoride oxide |
rNO |
1.158 |
1.337 |
0.179 |
GaF |
Gallium monofluoride |
rFGa |
1.774 |
1.444 |
-0.330 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.898 |
0.133 |
MgH+ |
magnesium monohydride cation |
rMgH |
1.652 |
1.507 |
-0.145 |
MgH |
magnesium monohydride |
rMgH |
1.730 |
1.593 |
-0.136 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
3.530 |
1.070 |
IO |
Iodine monoxide |
rIO |
1.868 |
2.206 |
0.339 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
1.557 |
-0.109 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
1.640 |
-0.106 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.774 |
0.178 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.583 |
0.146 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.857 |
0.222 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.850 |
0.132 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
1.930 |
-0.271 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.611 |
0.163 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.041 |
-0.114 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.557 |
0.240 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
1.454 |
-0.170 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
1.910 |
-0.310 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.104 |
-0.296 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.104 |
-0.156 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.570 |
0.114 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.055 |
-0.298 |
As2 |
Arsenic diatomic |
rAsAs |
2.103 |
1.979 |
-0.124 |
GeH2 |
germylene |
rGeH |
1.588 |
1.462 |
-0.127 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.359 |
-0.720 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.464 |
-0.442 |
AsN |
Arsenic mononitride |
rNAs |
1.618 |
1.513 |
-0.105 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.866 |
-1.024 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
2.728 |
1.323 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.800 |
0.197 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.093 |
-0.123 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.515 |
0.213 |
NaS |
Sodium sulfide |
rNaS |
2.489 |
2.231 |
-0.258 |
132 molecules.