Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
HSSSH |
trisulfane |
rHS |
1.344 |
2.077 |
0.734 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.077 |
0.734 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.077 |
0.733 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.077 |
0.733 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.819 |
0.724 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.814 |
0.719 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.438 |
-0.662 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.377 |
-0.513 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.378 |
-0.513 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.992 |
-0.468 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.670 |
0.463 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.103 |
-0.427 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.505 |
0.416 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.503 |
0.414 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.505 |
0.413 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.503 |
0.411 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.058 |
0.357 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.063 |
-0.337 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.063 |
-0.337 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.063 |
-0.337 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.423 |
-0.335 |
ONNO |
NO dimer |
rNN |
2.236 |
1.906 |
-0.330 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.435 |
0.325 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.435 |
0.325 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.435 |
0.325 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.435 |
0.325 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.503 |
-0.317 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.505 |
-0.315 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.391 |
0.292 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.819 |
0.291 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.814 |
0.286 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.201 |
-0.249 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.201 |
-0.249 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.201 |
-0.249 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.201 |
-0.249 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.458 |
-0.243 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.458 |
-0.243 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.550 |
0.230 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.366 |
-0.224 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.920 |
0.215 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.250 |
0.210 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.043 |
-0.203 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.197 |
-0.203 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.197 |
-0.203 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.197 |
-0.203 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.197 |
-0.203 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.197 |
-0.203 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.197 |
-0.203 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.063 |
-0.197 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.063 |
-0.197 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.063 |
-0.197 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.394 |
-0.195 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.435 |
0.195 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.435 |
0.195 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.435 |
0.195 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.435 |
0.195 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.232 |
-0.194 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.435 |
0.185 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.435 |
0.185 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.435 |
0.185 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.435 |
0.185 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.066 |
-0.174 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.770 |
0.173 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.770 |
0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.063 |
-0.157 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.063 |
-0.157 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.063 |
-0.157 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.507 |
0.148 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.664 |
-0.123 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.114 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.976 |
-0.101 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.977 |
-0.101 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.695 |
0.097 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.983 |
-0.096 |
KF |
Potassium Fluoride |
rKF |
2.171 |
2.077 |
-0.094 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.118 |
-0.093 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.694 |
0.091 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.201 |
0.091 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.201 |
0.091 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.201 |
0.091 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.201 |
0.091 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.397 |
-0.087 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
2.498 |
-0.086 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.095 |
-0.085 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.638 |
-0.084 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.638 |
-0.084 |
CH3O |
Methoxy radical |
rCO |
1.405 |
1.321 |
-0.084 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.848 |
0.083 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.822 |
-0.083 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.163 |
0.082 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.163 |
0.082 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.919 |
0.079 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.608 |
-0.079 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.382 |
-0.078 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.205 |
0.076 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.147 |
0.076 |
TiH |
Titanium monohydride |
rHTi |
1.785 |
1.709 |
-0.076 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.475 |
-0.075 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.770 |
0.073 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.770 |
0.073 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.128 |
0.071 |
CH3CH2O |
Ethoxy radical |
rCO |
1.388 |
1.318 |
-0.070 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.520 |
-0.070 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.520 |
-0.070 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.507 |
-0.069 |
LiCl- |
lithium chloride anion |
rLiCl |
2.180 |
2.112 |
-0.068 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.756 |
0.067 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.662 |
0.065 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.662 |
0.065 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.193 |
0.063 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
2.757 |
-0.063 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.306 |
0.063 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.306 |
0.063 |
GaO |
Gallium monoxide |
rOGa |
1.743 |
1.680 |
-0.063 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.197 |
-0.063 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.197 |
-0.063 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.197 |
-0.063 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.197 |
-0.063 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.197 |
-0.063 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.197 |
-0.063 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.137 |
0.061 |
BN |
boron nitride |
rBN |
1.325 |
1.265 |
-0.060 |
BN |
boron nitride |
rBN |
1.325 |
1.265 |
-0.060 |
HCO |
Formyl radical |
rCH |
1.080 |
1.140 |
0.060 |
HCO |
Formyl radical |
rCH |
1.080 |
1.140 |
0.060 |
HPO |
Hydrogen phosphorus oxide |
rPH |
1.433 |
1.492 |
0.059 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.665 |
-0.059 |
C4F6 |
perfluorobutadiene |
rCC |
1.488 |
1.429 |
-0.059 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.702 |
0.059 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.699 |
0.058 |
C4F6 |
perfluorobutadiene |
rCC |
1.488 |
1.430 |
-0.058 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.540 |
1.483 |
-0.057 |
BH3CO |
Borane carbonyl |
rBC |
1.534 |
1.477 |
-0.057 |
C5H6 |
Bicyclo[2.1.0]pent-2-ene |
rCC |
1.560 |
1.505 |
-0.055 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
1.912 |
-0.055 |
C4H5N |
Cyclopropanecarbonitrile |
rCC |
1.472 |
1.418 |
-0.054 |
BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.775 |
0.054 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.375 |
-0.053 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
0.965 |
0.053 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.613 |
-0.053 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.375 |
-0.053 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.583 |
0.053 |
C5H12O |
Butane, 1-methoxy- |
rCO |
1.448 |
1.396 |
-0.052 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.082 |
0.052 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.590 |
0.051 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.764 |
0.051 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.026 |
0.051 |
B4H10 |
Tetraborane(10) |
rBB |
1.856 |
1.806 |
-0.050 |
153 molecules.