Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.260 |
3.175 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.441 |
2.354 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.283 |
0.807 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.855 |
0.768 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.920 |
0.765 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.104 |
0.760 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.104 |
0.760 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.850 |
0.755 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.846 |
0.751 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.802 |
0.704 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.778 |
0.680 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.739 |
0.533 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.606 |
0.451 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.519 |
0.449 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.527 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.526 |
0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.527 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.526 |
0.434 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.523 |
0.430 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.110 |
-0.420 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.510 |
0.417 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.110 |
-0.405 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.501 |
-0.389 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.498 |
0.368 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.497 |
0.367 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.427 |
0.352 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.103 |
-0.347 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.103 |
-0.347 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.103 |
-0.347 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.103 |
-0.347 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.660 |
0.340 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.850 |
0.322 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.846 |
0.318 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.413 |
0.314 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.162 |
-0.298 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.526 |
-0.294 |
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 |
1.527 |
-0.293 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.322 |
0.282 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.166 |
0.268 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.972 |
0.268 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.337 |
0.260 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.412 |
0.257 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.518 |
0.218 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.998 |
-0.218 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.124 |
0.207 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.798 |
0.202 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.798 |
0.202 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.260 |
-0.190 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.260 |
-0.190 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.260 |
-0.190 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.260 |
-0.190 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.484 |
-0.184 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.243 |
-0.183 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.531 |
0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.243 |
-0.157 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.243 |
-0.157 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.243 |
-0.157 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.243 |
-0.157 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.243 |
-0.157 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.243 |
-0.157 |
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 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.260 |
0.150 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.260 |
0.150 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.260 |
0.150 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.260 |
0.150 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.519 |
-0.149 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.103 |
-0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.103 |
-0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.103 |
-0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.103 |
-0.147 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.907 |
0.142 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.103 |
-0.137 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.103 |
-0.137 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.103 |
-0.137 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.103 |
-0.137 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.737 |
0.134 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.118 |
-0.122 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.217 |
0.119 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.217 |
0.119 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.873 |
0.115 |
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 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.701 |
0.104 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.701 |
0.104 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.746 |
0.103 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.798 |
0.102 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.798 |
0.102 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.637 |
0.098 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.116 |
-0.097 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.116 |
-0.097 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.116 |
-0.097 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.116 |
-0.097 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.116 |
-0.097 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.116 |
-0.097 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.121 |
-0.094 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.174 |
0.093 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.678 |
0.093 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.635 |
0.090 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.120 |
0.089 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.557 |
0.087 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.612 |
0.086 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.650 |
0.085 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.752 |
0.084 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.327 |
0.084 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.796 |
0.082 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.792 |
0.079 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.669 |
0.079 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.760 |
0.078 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.610 |
0.076 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.134 |
0.075 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.637 |
0.075 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.650 |
0.075 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.678 |
0.074 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.652 |
0.073 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.478 |
0.073 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.769 |
0.073 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.769 |
0.073 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
1.947 |
0.072 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.668 |
0.072 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.659 |
0.071 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.632 |
0.071 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.201 |
0.071 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.323 |
0.071 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.145 |
-0.071 |
HCO |
Formyl radical |
rCH |
1.080 |
1.150 |
0.070 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.824 |
0.070 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.664 |
0.069 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.363 |
0.069 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.501 |
0.068 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.501 |
0.068 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.516 |
0.068 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.486 |
0.068 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.741 |
0.068 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.598 |
0.068 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.598 |
0.068 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.499 |
0.068 |
GeF4 |
Germanium tetrafluoride |
rFGe |
1.670 |
1.737 |
0.067 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.657 |
0.067 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.849 |
0.067 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.643 |
0.067 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
1.951 |
0.067 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.547 |
0.066 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.547 |
0.066 |
AlF |
Aluminum monofluoride |
rAlF |
1.654 |
1.720 |
0.066 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.711 |
0.065 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.274 |
0.065 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.671 |
0.065 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.520 |
0.064 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.545 |
0.064 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.545 |
0.064 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.545 |
0.064 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.545 |
0.064 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.813 |
0.063 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.057 |
0.063 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.768 |
0.063 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.768 |
0.063 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.129 |
0.062 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
1.727 |
0.062 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.690 |
0.062 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.474 |
0.062 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.661 |
0.061 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.590 |
0.060 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.590 |
0.060 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.035 |
0.060 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.121 |
0.059 |
SiCl3CH3 |
methyltrichlorosilane |
rSiCl |
2.026 |
2.085 |
0.059 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
1.635 |
0.058 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
1.950 |
0.058 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.071 |
0.058 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.153 |
0.058 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
1.973 |
0.058 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.719 |
0.057 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.427 |
-0.057 |
AlF3 |
Aluminum trifluoride |
rAlF |
1.630 |
1.687 |
0.057 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.816 |
0.057 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.045 |
0.057 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.466 |
0.057 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.532 |
0.056 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.031 |
0.056 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.532 |
0.056 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.698 |
0.056 |
AlNC |
Aluminum isocyanide |
rAlN |
1.855 |
1.910 |
0.056 |
CH3SOCH3 |
Dimethyl sulfoxide |
rCS |
1.799 |
1.854 |
0.055 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.093 |
0.055 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.257 |
0.055 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.257 |
0.055 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.462 |
0.055 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.407 |
0.055 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.088 |
0.055 |
HCNO |
fulminic acid |
rCH |
1.027 |
1.081 |
0.054 |
CH2 |
Methylene |
rCH |
1.085 |
1.139 |
0.054 |
CH2 |
Methylene |
rCH |
1.085 |
1.139 |
0.054 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.668 |
-0.054 |
GeF2 |
Germanium difluoride |
rGeCl |
1.732 |
1.786 |
0.054 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.274 |
0.054 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.771 |
0.054 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.832 |
0.054 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.771 |
0.053 |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.538 |
0.053 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
2.236 |
0.053 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.050 |
1.102 |
0.052 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.050 |
1.102 |
0.052 |
CH3SOCH3 |
Dimethyl sulfoxide |
rCH |
1.054 |
1.106 |
0.052 |
S3 |
Sulfur trimer |
rSS |
1.917 |
1.969 |
0.052 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.498 |
-0.052 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
1.941 |
0.052 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.216 |
0.052 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.188 |
0.052 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.027 |
0.051 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.026 |
0.051 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.661 |
0.051 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.104 |
0.051 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.104 |
0.051 |
OPCl |
Phosphorus oxychloride |
rPO |
1.462 |
1.512 |
0.050 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.101 |
0.050 |
221 molecules.