Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.827 |
0.732 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.070 |
0.727 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.070 |
0.727 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.863 |
0.708 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.993 |
-0.467 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.609 |
0.454 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.609 |
0.454 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.089 |
-0.441 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.519 |
0.430 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.519 |
0.427 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.509 |
0.416 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.497 |
0.404 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.226 |
0.403 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.067 |
-0.383 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.067 |
-0.383 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.067 |
-0.383 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.067 |
-0.383 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.490 |
0.360 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.078 |
-0.322 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.078 |
-0.322 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.078 |
-0.322 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.410 |
0.311 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.519 |
-0.301 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.827 |
0.299 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.199 |
-0.251 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.199 |
-0.251 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.199 |
-0.251 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.199 |
-0.251 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.308 |
0.231 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.989 |
0.231 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.269 |
0.229 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.125 |
0.227 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.212 |
-0.188 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.212 |
-0.188 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.212 |
-0.188 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.212 |
-0.188 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.212 |
-0.188 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.212 |
-0.188 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.705 |
-0.185 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.067 |
-0.183 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.067 |
-0.183 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.067 |
-0.183 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.067 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.078 |
-0.182 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.078 |
-0.182 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.078 |
-0.182 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.095 |
0.178 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.067 |
-0.173 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.067 |
-0.173 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.067 |
-0.173 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.067 |
-0.173 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.767 |
0.171 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.767 |
0.171 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.083 |
-0.157 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.514 |
0.155 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.078 |
-0.142 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.078 |
-0.142 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.078 |
-0.142 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.103 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.103 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.103 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.110 |
-0.103 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.421 |
0.101 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.362 |
-0.098 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.493 |
-0.097 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.199 |
0.089 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.199 |
0.089 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.199 |
0.089 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.199 |
0.089 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.100 |
-0.081 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.610 |
-0.078 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.407 |
-0.077 |
ScO |
Scandium monoxide |
rOSc |
1.668 |
1.745 |
0.077 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.319 |
0.076 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.002 |
-0.075 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.518 |
-0.072 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.767 |
0.071 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.767 |
0.071 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.320 |
0.067 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.248 |
-0.067 |
AsN |
Arsenic mononitride |
rNAs |
1.618 |
1.681 |
0.062 |
BeO |
beryllium oxide |
rBeO |
1.331 |
1.391 |
0.060 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.491 |
-0.059 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.376 |
0.059 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.079 |
-0.059 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
1.680 |
0.056 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.374 |
-0.054 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.374 |
-0.054 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.199 |
-0.051 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.199 |
-0.051 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.199 |
-0.051 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.199 |
-0.051 |
92 molecules.