Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
S4 |
Sulfur tetramer |
rSS |
2.155 |
3.214 |
1.059 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.915 |
0.820 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.414 |
0.656 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.770 |
0.615 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.790 |
0.583 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.376 |
0.478 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.537 |
0.448 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.537 |
0.445 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.353 |
0.436 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.526 |
0.433 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.101 |
-0.429 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.709 |
0.391 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.915 |
0.387 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.512 |
0.382 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.457 |
0.358 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.930 |
0.333 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.930 |
0.333 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.130 |
-0.320 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.130 |
-0.320 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.130 |
-0.320 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.130 |
-0.320 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.620 |
0.300 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.122 |
0.300 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.183 |
0.291 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.537 |
-0.283 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.353 |
0.276 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.248 |
0.254 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.855 |
0.252 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.839 |
0.245 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.283 |
0.245 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.644 |
0.239 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.291 |
0.234 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.930 |
0.233 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.930 |
0.233 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.368 |
0.232 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.654 |
0.223 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.331 |
0.221 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.331 |
0.221 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.331 |
0.221 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.331 |
0.221 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.372 |
0.217 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.497 |
0.216 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.273 |
0.215 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.109 |
0.211 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.122 |
0.205 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.798 |
0.201 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.798 |
0.201 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.735 |
0.196 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.083 |
0.194 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.168 |
0.193 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.489 |
0.188 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.086 |
0.186 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.603 |
0.186 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.898 |
0.185 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.726 |
0.181 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.876 |
0.179 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.876 |
0.179 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.613 |
0.178 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.587 |
0.178 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.887 |
0.173 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.874 |
0.169 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.784 |
0.168 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.218 |
0.167 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.810 |
0.167 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.375 |
0.166 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.726 |
0.165 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.807 |
0.165 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.196 |
0.163 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.774 |
0.163 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.818 |
0.157 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.319 |
0.153 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.780 |
0.151 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.747 |
0.151 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.904 |
0.150 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.738 |
0.150 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.805 |
0.150 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.847 |
0.150 |
KH |
Potassium hydride |
rKH |
2.243 |
2.388 |
0.145 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.042 |
0.144 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.749 |
0.143 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.960 |
0.139 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.233 |
0.138 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
2.075 |
0.138 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.894 |
0.134 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.427 |
0.132 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.709 |
0.129 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.907 |
0.128 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.773 |
0.127 |
C2H4S |
Thiirane |
rCS |
1.815 |
1.936 |
0.121 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.331 |
0.121 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.130 |
-0.120 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.130 |
-0.120 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.130 |
-0.120 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.130 |
-0.120 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.331 |
-0.119 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.331 |
-0.119 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.331 |
-0.119 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.331 |
-0.119 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.821 |
0.116 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.821 |
0.116 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.642 |
0.116 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.539 |
0.115 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.803 |
0.112 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.803 |
0.112 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.676 |
0.111 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.865 |
0.110 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
rCCl |
1.807 |
1.917 |
0.110 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.130 |
-0.110 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.130 |
-0.110 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.130 |
-0.110 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.130 |
-0.110 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.130 |
0.109 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.800 |
0.109 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.800 |
0.109 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.685 |
0.109 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.713 |
0.109 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.851 |
0.106 |
OPCl |
Phosphorus oxychloride |
rPO |
1.462 |
1.568 |
0.106 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.864 |
0.105 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.581 |
0.105 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCCl |
1.704 |
1.809 |
0.105 |
C6H4Cl2 |
1,4-dichlorobenzene |
rCCl |
1.729 |
1.833 |
0.104 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.665 |
0.103 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
2.285 |
0.102 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.821 |
0.102 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.821 |
0.102 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.422 |
0.100 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.638 |
1.737 |
0.100 |
CH3Cl |
Methyl chloride |
rCCl |
1.785 |
1.885 |
0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.115 |
-0.098 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.115 |
-0.098 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
rCCl |
1.799 |
1.896 |
0.097 |
ClCOClCO |
Oxalyl chloride |
rCCl |
1.744 |
1.840 |
0.096 |
HNCS |
Isothiocyanic acid |
rCS |
1.567 |
1.662 |
0.096 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.915 |
0.095 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
1.862 |
0.095 |
CH3SCH3 |
Dimethyl sulfide |
rCS |
1.802 |
1.895 |
0.093 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
2.357 |
0.093 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.869 |
0.092 |
C3H6S3 |
1,3,5-Trithiane |
rCS |
1.801 |
1.893 |
0.092 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.331 |
0.091 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.331 |
0.091 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.331 |
0.091 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.331 |
0.091 |
CF2CCl2 |
difluorodichloroethylene |
rCCl |
1.706 |
1.796 |
0.090 |
HNCS |
Isothiocyanic acid |
rCS |
1.567 |
1.657 |
0.090 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.772 |
0.090 |
ONNO |
NO dimer |
rNN |
2.236 |
2.147 |
-0.090 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
1.497 |
0.085 |
CH3SH |
Methanethiol |
rCS |
1.818 |
1.903 |
0.085 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.533 |
0.085 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
1.998 |
0.083 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.331 |
0.081 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.331 |
0.081 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.331 |
0.081 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.331 |
0.081 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.370 |
1.448 |
0.078 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.370 |
1.448 |
0.078 |
CH3SSH |
Hydrogen methyl disulfide |
rCS |
1.823 |
1.901 |
0.078 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.330 |
0.078 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.158 |
0.077 |
HCF |
Fluoromethylene |
rCF |
1.305 |
1.382 |
0.077 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.782 |
0.077 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.782 |
0.077 |
CH3Br |
methyl bromide |
rCBr |
1.934 |
2.011 |
0.077 |
CF |
Fluoromethylidyne |
rCF |
1.276 |
1.352 |
0.076 |
C2H4O |
Ethylene oxide |
rCO |
1.425 |
1.501 |
0.075 |
CHSNH2 |
thioformamide |
rCS |
1.626 |
1.701 |
0.075 |
C2H2N2O |
Furazan |
rNO |
1.373 |
1.446 |
0.073 |
Si2H6 |
disilane |
rSiSi |
2.320 |
2.391 |
0.071 |
O2- |
oxygen diatomic anion |
rOO |
1.350 |
1.419 |
0.069 |
CH2CS |
Thioketene |
rCS |
1.554 |
1.623 |
0.069 |
CF2 |
Difluoromethylene |
rCF |
1.297 |
1.367 |
0.069 |
GeS |
Germanium monosulfide |
rSGe |
2.012 |
2.081 |
0.069 |
OCS |
Carbonyl sulfide |
rCS |
1.560 |
1.629 |
0.069 |
CH3CSNH2 |
Ethanethioamide |
rCS |
1.647 |
1.715 |
0.068 |
SiSe |
Silicon Monoselenide |
rSiSe |
2.058 |
2.125 |
0.067 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.674 |
0.067 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.382 |
1.448 |
0.066 |
CH2CHCH2F |
Allyl Fluoride |
rCF |
1.382 |
1.448 |
0.066 |
CH3CHNOH |
Acetaldoxime |
rNO |
1.408 |
1.474 |
0.066 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.540 |
0.065 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.540 |
0.065 |
CH3CHS |
Thioacetaldehyde |
rCS |
1.610 |
1.675 |
0.065 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.703 |
0.064 |
NHF2 |
difluoramine |
rNF |
1.400 |
1.463 |
0.063 |
C4H4Se |
selenophene |
rCSe |
1.855 |
1.918 |
0.063 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.782 |
0.063 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.782 |
0.063 |
CH3F |
Methyl fluoride |
rCF |
1.383 |
1.444 |
0.061 |
CH2NOH |
formaldoxime |
rNO |
1.408 |
1.469 |
0.061 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.272 |
0.061 |
CH2BrCl |
Methane, bromochloro- |
rCBr |
1.928 |
1.988 |
0.060 |
CH3CH2SH |
ethanethiol |
rSH |
1.322 |
1.382 |
0.060 |
CH3CH2SH |
ethanethiol |
rSH |
1.322 |
1.382 |
0.060 |
HCCBr |
bromoacetylene |
rCBr |
1.792 |
1.852 |
0.060 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.231 |
0.060 |
C5H6 |
Propellane |
rCC |
1.596 |
1.656 |
0.060 |
H2CS |
Thioformaldehyde |
rCS |
1.611 |
1.670 |
0.059 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
0.971 |
0.059 |
HS- |
mercapto anion |
rSH |
1.343 |
1.402 |
0.058 |
NSe |
Nitrogen monoselenide |
rNSe |
1.652 |
1.710 |
0.058 |
C2H4F2 |
1,2-difluoroethane |
rCF |
1.390 |
1.448 |
0.058 |
C2H4F2 |
1,2-difluoroethane |
rCF |
1.390 |
1.448 |
0.058 |
BH3NH3 |
borane ammonia |
rBN |
1.645 |
1.702 |
0.056 |
F2CCCF2 |
tetrafluoroallene |
rCF |
1.320 |
1.376 |
0.056 |
CF2CCl2 |
difluorodichloroethylene |
rCF |
1.315 |
1.371 |
0.056 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
1.721 |
0.056 |
N2O |
Nitrous oxide |
rNO |
1.184 |
1.240 |
0.055 |
SiH+ |
silicon monohydride cation |
rSiH |
1.504 |
1.558 |
0.054 |
CF3Br |
Bromotrifluoromethane |
rCF |
1.327 |
1.381 |
0.054 |
NH2SH |
Thiohydroxylamine |
rSH |
1.344 |
1.398 |
0.054 |
NH2SH |
Thiohydroxylamine |
rSH |
1.344 |
1.398 |
0.054 |
CH3SeCH3 |
dimethylselenide |
rCSe |
1.943 |
1.997 |
0.054 |
PH |
phosphorus monohydride |
rPH |
1.418 |
1.471 |
0.053 |
BrCN |
Cyanogen bromide |
rCBr |
1.789 |
1.842 |
0.053 |
CH3SH |
Methanethiol |
rSH |
1.329 |
1.382 |
0.053 |
BCl3 |
Borane, trichloro- |
rBCl |
1.742 |
1.794 |
0.052 |
MgH |
magnesium monohydride |
rMgH |
1.730 |
1.781 |
0.051 |
PH |
phosphorus monohydride |
rPH |
1.420 |
1.471 |
0.051 |
CHFClBr |
fluorochlorobromomethane |
rCBr |
1.928 |
1.979 |
0.051 |
CH2FCH2CH3 |
1-Fluoropropane |
rCF |
1.401 |
1.451 |
0.050 |
CHFClBr |
fluorochlorobromomethane |
rCF |
1.356 |
1.406 |
0.050 |
223 molecules.