Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.341 |
-0.759 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.071 |
0.727 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.071 |
0.727 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.070 |
0.726 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.070 |
0.726 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.817 |
0.722 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.381 |
-0.510 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.381 |
-0.510 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.679 |
0.472 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.000 |
-0.460 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.105 |
-0.425 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.506 |
0.417 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.506 |
0.414 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.402 |
-0.356 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.045 |
0.343 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.071 |
-0.329 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.071 |
-0.329 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.071 |
-0.329 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.506 |
-0.314 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.390 |
0.291 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.817 |
0.289 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.397 |
0.287 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.397 |
0.287 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.397 |
0.287 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.397 |
0.287 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.189 |
-0.261 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.189 |
-0.261 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.189 |
-0.261 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.189 |
-0.261 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.563 |
0.243 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.466 |
-0.235 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.256 |
0.216 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.379 |
-0.211 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.051 |
-0.195 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.206 |
-0.194 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.206 |
-0.194 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.206 |
-0.194 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.206 |
-0.194 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.206 |
-0.194 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.206 |
-0.194 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.071 |
-0.189 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.071 |
-0.189 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.071 |
-0.189 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.405 |
-0.184 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.006 |
0.184 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.073 |
-0.167 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.260 |
-0.166 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.245 |
0.165 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.245 |
0.165 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.868 |
0.164 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.397 |
0.157 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.397 |
0.157 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.397 |
0.157 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.397 |
0.157 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.071 |
-0.149 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.071 |
-0.149 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.071 |
-0.149 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.508 |
0.149 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.397 |
0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.397 |
0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.397 |
0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.397 |
0.147 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.741 |
0.144 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.741 |
0.144 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.452 |
0.134 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.596 |
-0.129 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.667 |
-0.119 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.627 |
-0.118 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.117 |
0.114 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.117 |
0.114 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.970 |
-0.109 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
1.946 |
-0.105 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.102 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.102 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.986 |
-0.092 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.986 |
-0.092 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.858 |
-0.091 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.525 |
0.088 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.215 |
0.086 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.401 |
-0.083 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
2.501 |
-0.083 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.098 |
-0.082 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.642 |
-0.079 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.642 |
-0.079 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.189 |
0.079 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.189 |
0.079 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.189 |
0.079 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.189 |
0.079 |
CH3O |
Methoxy radical |
rCO |
1.405 |
1.328 |
-0.077 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.830 |
-0.075 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.615 |
-0.073 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.478 |
-0.072 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.313 |
0.070 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.313 |
0.070 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.198 |
0.068 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.510 |
-0.066 |
Zn(CH3)2 |
dimethyl zinc |
rZnC |
1.930 |
1.864 |
-0.066 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
1.981 |
-0.065 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.661 |
0.063 |
CH3CH2O |
Ethoxy radical |
rCO |
1.388 |
1.326 |
-0.062 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
2.203 |
-0.062 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.469 |
-0.061 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.469 |
-0.061 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.529 |
-0.061 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.529 |
-0.061 |
HCO |
Formyl radical |
rCH |
1.080 |
1.141 |
0.061 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.189 |
-0.061 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.189 |
-0.061 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.189 |
-0.061 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.189 |
-0.061 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.734 |
0.061 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.734 |
0.061 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.400 |
-0.060 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.662 |
0.059 |
ScF |
Scandium monofluoride |
rFSc |
1.788 |
1.729 |
-0.059 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.404 |
-0.059 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.404 |
-0.059 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.868 |
-0.058 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.868 |
-0.058 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
0.970 |
0.058 |
HPO |
Hydrogen phosphorus oxide |
rPH |
1.433 |
1.490 |
0.057 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.770 |
0.056 |
GaO |
Gallium monoxide |
rOGa |
1.743 |
1.687 |
-0.056 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.460 |
0.056 |
NaBr |
Sodium Bromide |
rNaBr |
2.502 |
2.446 |
-0.056 |
C4F6 |
perfluorobutadiene |
rCC |
1.488 |
1.433 |
-0.055 |
C4F6 |
perfluorobutadiene |
rCC |
1.488 |
1.433 |
-0.055 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.206 |
-0.054 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.206 |
-0.054 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.206 |
-0.054 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.206 |
-0.054 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.206 |
-0.054 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.206 |
-0.054 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.540 |
1.486 |
-0.054 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.028 |
0.053 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.397 |
-0.053 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.397 |
-0.053 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.397 |
-0.053 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.397 |
-0.053 |
C5H6 |
Bicyclo[2.1.0]pent-2-ene |
rCC |
1.560 |
1.507 |
-0.053 |
C5H12O |
Butane, 1-methoxy- |
rCO |
1.448 |
1.395 |
-0.053 |
BN |
boron nitride |
rBN |
1.325 |
1.273 |
-0.052 |
BN |
boron nitride |
rBN |
1.325 |
1.273 |
-0.052 |
NeH+ |
neon hydrogen cation |
rNeH |
0.991 |
1.043 |
0.052 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.891 |
0.051 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.189 |
-0.051 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.189 |
-0.051 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.189 |
-0.051 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.189 |
-0.051 |
BH3CO |
Borane carbonyl |
rBC |
1.534 |
1.484 |
-0.050 |
152 molecules.