Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
ONNO |
NO dimer |
rNN |
2.236 |
4.480 |
2.244 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.928 |
0.773 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.105 |
0.762 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.105 |
0.762 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.845 |
0.750 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.841 |
0.746 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.498 |
0.608 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.739 |
0.584 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.738 |
0.583 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.533 |
0.444 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.532 |
0.443 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.533 |
0.441 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.532 |
0.440 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.523 |
0.430 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.107 |
-0.423 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.037 |
-0.423 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.514 |
0.421 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.224 |
0.402 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.148 |
0.390 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.508 |
0.378 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.108 |
-0.342 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.108 |
-0.342 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.108 |
-0.342 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.108 |
-0.342 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.845 |
0.317 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.415 |
0.316 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.841 |
0.313 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.107 |
-0.293 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.107 |
-0.293 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.107 |
-0.293 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.532 |
-0.288 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.533 |
-0.287 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.313 |
0.273 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.169 |
0.271 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.327 |
0.250 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.821 |
0.225 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.821 |
0.225 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.133 |
0.216 |
BeO |
beryllium oxide |
rBeO |
1.331 |
1.528 |
0.197 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.264 |
-0.186 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.264 |
-0.186 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.264 |
-0.186 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.264 |
-0.186 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.505 |
0.185 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.635 |
0.175 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.525 |
0.166 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.264 |
0.154 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.264 |
0.154 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.264 |
0.154 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.264 |
0.154 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
1.777 |
0.153 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.107 |
-0.153 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.107 |
-0.153 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.107 |
-0.153 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.250 |
-0.150 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.250 |
-0.150 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.250 |
-0.150 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.250 |
-0.150 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.250 |
-0.150 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.250 |
-0.150 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.746 |
0.143 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.108 |
-0.142 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.108 |
-0.142 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.108 |
-0.142 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.108 |
-0.142 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.108 |
-0.132 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.108 |
-0.132 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.108 |
-0.132 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.108 |
-0.132 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.110 |
-0.130 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.821 |
0.125 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.821 |
0.125 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.825 |
0.121 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.199 |
0.120 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.107 |
-0.113 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.107 |
-0.113 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.107 |
-0.113 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.754 |
0.111 |
ScO |
Scandium monoxide |
rOSc |
1.668 |
1.775 |
0.107 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.421 |
0.103 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
1.978 |
0.103 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.344 |
0.102 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.350 |
0.097 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.494 |
-0.095 |
AsN |
Arsenic mononitride |
rNAs |
1.618 |
1.709 |
0.091 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.566 |
-0.089 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.974 |
0.085 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.974 |
0.085 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.127 |
-0.085 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.127 |
-0.085 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.127 |
-0.085 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.127 |
-0.085 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.794 |
0.081 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.677 |
0.080 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.677 |
0.080 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.512 |
0.080 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.606 |
0.079 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.664 |
0.079 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.555 |
0.079 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.554 |
0.079 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.719 |
0.078 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.500 |
0.076 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.681 |
0.074 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.664 |
0.074 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.639 |
0.074 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
1.971 |
0.073 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.746 |
0.073 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
1.971 |
0.073 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.521 |
0.073 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.610 |
0.071 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.536 |
0.069 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.357 |
-0.069 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.146 |
0.068 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.673 |
0.068 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.612 |
0.067 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.763 |
0.066 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.763 |
0.066 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.771 |
0.066 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.771 |
0.066 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.628 |
0.065 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.641 |
0.065 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.483 |
0.065 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.779 |
0.065 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.693 |
0.065 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.965 |
0.065 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.643 |
0.064 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.651 |
0.064 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.817 |
0.064 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.813 |
0.063 |
S3 |
Sulfur trimer |
rSS |
1.917 |
1.980 |
0.063 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.083 |
0.063 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.051 |
0.063 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.100 |
0.062 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.543 |
0.062 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.543 |
0.062 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.056 |
0.061 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.232 |
0.061 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.270 |
0.061 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.090 |
0.060 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.035 |
0.060 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.035 |
0.060 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.676 |
0.060 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.659 |
0.059 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.665 |
0.059 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.071 |
0.059 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.823 |
0.058 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.194 |
0.058 |
LiS |
Lithium monosulfide |
rLiS |
2.150 |
2.207 |
0.058 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.463 |
0.058 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.816 |
0.057 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.487 |
0.056 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.774 |
0.056 |
C3 |
carbon trimer |
rCC |
1.277 |
1.333 |
0.056 |
C3 |
carbon trimer |
rCC |
1.277 |
1.333 |
0.056 |
C3 |
carbon trimer |
rCC |
1.277 |
1.333 |
0.056 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.718 |
0.056 |
C3 |
carbon trimer |
rCC |
1.277 |
1.333 |
0.056 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.553 |
0.056 |
HCNO |
fulminic acid |
rCH |
1.027 |
1.083 |
0.056 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.337 |
0.056 |
P2 |
Phosphorus diatomic |
rPP |
1.893 |
1.949 |
0.056 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.378 |
0.056 |
SiSe |
Silicon Monoselenide |
rSiSe |
2.058 |
2.114 |
0.055 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.651 |
0.055 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.467 |
0.055 |
AlC |
Aluminum carbide |
rCAl |
1.955 |
2.009 |
0.054 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
1.943 |
0.054 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.296 |
0.053 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.734 |
0.052 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.105 |
0.052 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.105 |
0.052 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.771 |
0.052 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.771 |
0.052 |
AlF3 |
Aluminum trifluoride |
rAlF |
1.630 |
1.682 |
0.052 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.182 |
0.052 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
1.717 |
0.052 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.105 |
0.051 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.105 |
0.051 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.107 |
0.051 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.612 |
0.051 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.581 |
0.051 |
CS |
carbon monosulfide |
rCS |
1.535 |
1.586 |
0.051 |
GeS |
Germanium monosulfide |
rSGe |
2.012 |
2.062 |
0.050 |
H2COO |
Dioxymethyl radical |
rCO |
1.272 |
1.322 |
0.050 |
184 molecules.