Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
5.762 |
1.872 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.090 |
0.747 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.090 |
0.747 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.900 |
0.745 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.836 |
0.741 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.832 |
0.737 |
ONNO |
NO dimer |
rNN |
2.236 |
1.721 |
-0.515 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.251 |
0.493 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.680 |
0.474 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.091 |
-0.439 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.521 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.520 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.521 |
0.429 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.584 |
0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.520 |
0.428 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.036 |
-0.424 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.515 |
0.422 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.504 |
0.411 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.496 |
0.366 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.091 |
-0.359 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.091 |
-0.359 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.091 |
-0.359 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.091 |
-0.359 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.178 |
0.356 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.077 |
-0.323 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.077 |
-0.323 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.077 |
-0.323 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.631 |
0.313 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.836 |
0.308 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.405 |
0.306 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.832 |
0.304 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.520 |
-0.300 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.144 |
0.246 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.272 |
0.232 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.307 |
0.230 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.798 |
0.204 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.252 |
-0.198 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.252 |
-0.198 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.252 |
-0.198 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.252 |
-0.198 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.113 |
0.196 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.489 |
0.188 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.077 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.077 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.077 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.757 |
0.160 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.757 |
0.160 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.091 |
-0.159 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.091 |
-0.159 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.091 |
-0.159 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.091 |
-0.159 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.478 |
0.158 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.085 |
-0.155 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.091 |
-0.149 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.091 |
-0.149 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.091 |
-0.149 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.091 |
-0.149 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.077 |
-0.143 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.077 |
-0.143 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.077 |
-0.143 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.252 |
0.142 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.252 |
0.142 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.252 |
0.142 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.252 |
0.142 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.754 |
0.138 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.090 |
-0.123 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.090 |
-0.123 |
KH |
Potassium hydride |
rKH |
2.243 |
2.362 |
0.119 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.315 |
0.103 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.411 |
-0.073 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.007 |
-0.071 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.521 |
-0.069 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.250 |
-0.065 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.658 |
-0.064 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.512 |
0.064 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.304 |
0.061 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.757 |
0.060 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.757 |
0.060 |
BN |
boron nitride |
rBN |
1.325 |
1.268 |
-0.057 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.082 |
-0.056 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
2.004 |
0.054 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.535 |
-0.054 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.496 |
-0.054 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.376 |
-0.052 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.305 |
0.052 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.081 |
0.051 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.661 |
0.050 |
94 molecules.