Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H8O2 |
Propylene glycol |
rCO |
1.420 |
2.836 |
1.416 |
C3H8O2 |
Propylene glycol |
rCC |
1.540 |
2.730 |
1.190 |
C3H8O2 |
Propylene glycol |
rOH |
1.000 |
1.535 |
0.535 |
C3H8O2 |
Propylene glycol |
rCH |
1.095 |
0.962 |
-0.133 |
CH3CHSHCH3 |
2-Propanethiol |
rSH |
1.345 |
1.094 |
-0.251 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.498 |
0.450 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.421 |
1.304 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.194 |
0.748 |
C3H7SH |
1-Propanethiol |
rSH |
1.336 |
1.117 |
-0.219 |
C2F4 |
Tetrafluoroethylene |
rCF |
1.319 |
1.500 |
0.181 |
C2Cl4 |
Tetrachloroethylene |
rCCl |
1.718 |
1.500 |
-0.218 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.452 |
0.377 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.259 |
0.956 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.038 |
-0.362 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rCS |
1.819 |
1.685 |
-0.134 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.096 |
-0.434 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.437 |
0.338 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.188 |
-0.342 |
MgO |
magnesium oxide |
rMgO |
1.749 |
1.632 |
-0.117 |
LiOH |
lithium hydroxide |
rOH |
0.969 |
0.845 |
-0.124 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.149 |
0.103 |
Si2H6 |
disilane |
rSiSi |
2.320 |
2.188 |
-0.132 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
1.771 |
-0.204 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.230 |
3.145 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.395 |
2.308 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.268 |
0.792 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.789 |
0.702 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.779 |
0.681 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.772 |
0.674 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.511 |
0.441 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.086 |
-0.429 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.513 |
0.213 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.722 |
0.515 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
1.229 |
-0.102 |
C4H5N |
Cyclopropanecarbonitrile |
rCC |
1.513 |
1.630 |
0.117 |
LiCl- |
lithium chloride anion |
rLiCl |
2.180 |
3.110 |
0.930 |
C2Cl2 |
dichloroacetylene |
rCC |
1.246 |
1.374 |
0.128 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
1.262 |
-0.333 |
HClO4 |
perchloric acid |
rOH |
0.980 |
3.324 |
2.344 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.419 |
-0.222 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.629 |
0.215 |
NaH |
sodium hydride |
rNaH |
1.887 |
1.287 |
-0.599 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
1.700 |
-0.661 |
NaBr |
Sodium Bromide |
rNaBr |
2.502 |
1.990 |
-0.512 |
KH |
Potassium hydride |
rKH |
2.243 |
1.645 |
-0.597 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
2.996 |
0.175 |
O2- |
oxygen diatomic anion |
rOO |
1.350 |
1.226 |
-0.124 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.105 |
-0.102 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.526 |
-0.120 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.645 |
0.100 |
AsF3 |
Arsenic trifluoride |
rAsF |
1.706 |
1.843 |
0.137 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.799 |
0.143 |
KF |
Potassium Fluoride |
rKF |
2.171 |
1.895 |
-0.277 |
LiF |
lithium fluoride |
rLiF |
1.564 |
1.362 |
-0.201 |
Cl2O |
Dichlorine monoxide |
rClO |
1.696 |
1.886 |
0.190 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
0.543 |
-0.538 |
O3 |
Ozone |
rOO |
1.278 |
1.168 |
-0.110 |
HBr+ |
hydrogen bromide cation |
rHBr |
1.448 |
1.782 |
0.333 |
BN |
boron nitride |
rBN |
1.325 |
1.203 |
-0.122 |
SiO |
Silicon monoxide |
rSiO |
1.510 |
1.400 |
-0.110 |
LiI |
Lithium Iodide |
rLiI |
2.392 |
2.528 |
0.136 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.632 |
-0.150 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.541 |
-0.323 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.026 |
-0.578 |
GaO |
Gallium monoxide |
rOGa |
1.743 |
1.621 |
-0.122 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.666 |
0.396 |
MgS |
magnesium sulfide |
rMgS |
2.143 |
1.933 |
-0.209 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.847 |
0.258 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
1.214 |
-1.236 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.155 |
-0.955 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.874 |
-0.204 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
5.418 |
3.653 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.715 |
-0.385 |
P2+ |
phosphorus diatomic cation |
rPP |
1.986 |
1.782 |
-0.204 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.535 |
-0.365 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.189 |
-0.237 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
1.592 |
-1.297 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
4.588 |
2.268 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.749 |
0.991 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
1.864 |
-0.382 |
GaH |
Gallium monohydride |
rGaH |
1.663 |
1.541 |
-0.122 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
2.133 |
0.258 |
TiH |
Titanium monohydride |
rHTi |
1.785 |
1.512 |
-0.273 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.140 |
0.110 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.248 |
0.208 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.069 |
-0.171 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.043 |
0.699 |
CrH |
Chromium hydride |
rHCr |
1.655 |
0.929 |
-0.726 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.996 |
0.231 |
ZnH2 |
Zinc hydride |
rZnH |
1.535 |
1.693 |
0.158 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.504 |
-0.956 |
AsF |
Arsenic monofluoride |
rFAs |
1.736 |
1.847 |
0.111 |
FOO |
Dioxygen monofluoride radical |
rOO |
1.200 |
1.094 |
-0.106 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.441 |
-0.202 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
2.067 |
0.130 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
1.822 |
-0.495 |
As2 |
Arsenic diatomic |
rAsAs |
2.103 |
1.934 |
-0.168 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
4.750 |
1.672 |
K2 |
Potassium diatomic |
rKK |
3.905 |
2.808 |
-1.097 |
AsN |
Arsenic mononitride |
rNAs |
1.618 |
1.370 |
-0.248 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
1.705 |
-2.185 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.591 |
-0.110 |
ScH |
Scandium monohydride |
rScH |
1.775 |
1.221 |
-0.554 |
HCS+ |
Thioformyl cation |
rCS |
1.478 |
1.343 |
-0.135 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.989 |
-0.227 |
XeH+ |
Xenon, protonated |
rXeH |
1.603 |
8.767 |
7.164 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
1.072 |
-1.230 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.775 |
-0.175 |
NaS |
Sodium sulfide |
rNaS |
2.489 |
1.668 |
-0.821 |
109 molecules.