Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
HSSSH |
trisulfane |
rHS |
1.344 |
2.076 |
0.732 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.076 |
0.732 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.075 |
0.732 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.075 |
0.732 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.818 |
0.723 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.411 |
-0.480 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.682 |
0.475 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.997 |
-0.463 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.102 |
-0.428 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.501 |
0.412 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.501 |
0.409 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.407 |
-0.351 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.070 |
-0.330 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.070 |
-0.330 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.070 |
-0.330 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.437 |
0.327 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.437 |
0.327 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.437 |
0.327 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.437 |
0.327 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.501 |
-0.319 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.392 |
0.293 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.818 |
0.290 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.208 |
-0.242 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.208 |
-0.242 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.208 |
-0.242 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.208 |
-0.242 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.537 |
0.220 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.259 |
0.219 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.531 |
0.211 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.437 |
0.197 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.437 |
0.197 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.437 |
0.197 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.437 |
0.197 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.204 |
-0.196 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.204 |
-0.196 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.204 |
-0.196 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.204 |
-0.196 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.204 |
-0.196 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.204 |
-0.196 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.070 |
-0.190 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.070 |
-0.190 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.070 |
-0.190 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.437 |
0.187 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.437 |
0.187 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.437 |
0.187 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.437 |
0.187 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.886 |
0.181 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.246 |
-0.180 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.765 |
0.169 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.765 |
0.169 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.168 |
0.166 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.075 |
-0.165 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.300 |
-0.160 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.431 |
-0.158 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.070 |
-0.150 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.070 |
-0.150 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.070 |
-0.150 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.096 |
-0.116 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.096 |
-0.116 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.096 |
-0.116 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.096 |
-0.116 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.208 |
0.098 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.208 |
0.098 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.208 |
0.098 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.208 |
0.098 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.856 |
0.091 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.395 |
-0.089 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.691 |
0.088 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.605 |
-0.083 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.101 |
-0.079 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.644 |
-0.078 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.157 |
0.077 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.203 |
0.074 |
TiH |
Titanium monohydride |
rHTi |
1.785 |
1.711 |
-0.074 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.521 |
-0.069 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.712 |
0.069 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.765 |
0.069 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.765 |
0.069 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.708 |
0.067 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.839 |
-0.066 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.015 |
-0.064 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.593 |
0.063 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.466 |
0.062 |
KH |
Potassium hydride |
rKH |
2.243 |
2.303 |
0.061 |
BH3CO |
Borane carbonyl |
rBC |
1.534 |
1.474 |
-0.060 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.302 |
0.059 |
GaO |
Gallium monoxide |
rOGa |
1.743 |
1.684 |
-0.059 |
BN |
boron nitride |
rBN |
1.325 |
1.266 |
-0.059 |
C4F6 |
perfluorobutadiene |
rCC |
1.488 |
1.430 |
-0.058 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.771 |
0.058 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.204 |
-0.056 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.204 |
-0.056 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.204 |
-0.056 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.204 |
-0.056 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.204 |
-0.056 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.204 |
-0.056 |
C4F6 |
perfluorobutadiene |
rCC |
1.488 |
1.432 |
-0.056 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.641 |
0.055 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.652 |
0.055 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.652 |
0.055 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.373 |
-0.055 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.373 |
-0.055 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.593 |
0.054 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.265 |
0.053 |
B4H10 |
Tetraborane(10) |
rBB |
1.856 |
1.803 |
-0.053 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.082 |
0.052 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
0.963 |
0.051 |
N2H4 |
Hydrazine |
rNN |
1.446 |
1.395 |
-0.051 |
108 molecules.