Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.918 |
0.763 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.845 |
0.750 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.697 |
0.490 |
ONNO |
NO dimer |
rNN |
2.236 |
1.783 |
-0.453 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.603 |
0.448 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.532 |
0.443 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.532 |
0.440 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.522 |
0.429 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.102 |
-0.428 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.511 |
0.418 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.505 |
0.375 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.110 |
-0.340 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.110 |
-0.340 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.110 |
-0.340 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.110 |
-0.340 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.417 |
0.318 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.845 |
0.317 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.532 |
-0.288 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.165 |
0.267 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.016 |
0.258 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.326 |
0.250 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.133 |
0.216 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.271 |
-0.179 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.271 |
-0.179 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.271 |
-0.179 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.271 |
-0.179 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.271 |
0.161 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.271 |
0.161 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.271 |
0.161 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.271 |
0.161 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.755 |
0.158 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.755 |
0.158 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.478 |
0.158 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.110 |
-0.140 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.110 |
-0.140 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.110 |
-0.140 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.110 |
-0.140 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.110 |
-0.130 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.110 |
-0.130 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.110 |
-0.130 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.110 |
-0.130 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.106 |
-0.106 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.106 |
-0.106 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.330 |
0.077 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.715 |
0.072 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.366 |
0.071 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.277 |
0.068 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.010 |
-0.068 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.104 |
0.066 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.037 |
0.062 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.340 |
0.059 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.755 |
0.058 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.755 |
0.058 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
1.950 |
0.058 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.661 |
0.058 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.193 |
0.057 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.050 |
0.056 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.113 |
0.056 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.666 |
0.056 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.620 |
0.055 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.659 |
0.055 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.759 |
0.054 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.759 |
0.054 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.633 |
0.053 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.112 |
0.053 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.629 |
0.053 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.849 |
-0.051 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.577 |
0.051 |
68 molecules.