Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.233 |
3.148 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.435 |
2.348 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.271 |
0.795 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.912 |
0.757 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.847 |
0.752 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.837 |
0.750 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.843 |
0.748 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.787 |
0.689 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.770 |
0.672 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.713 |
0.506 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.651 |
0.496 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.650 |
0.495 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.517 |
0.447 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.527 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.525 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.527 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.525 |
0.433 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.099 |
-0.431 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.517 |
0.424 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.097 |
-0.418 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.505 |
0.412 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.155 |
0.397 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.497 |
0.367 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.494 |
0.364 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.426 |
0.351 |
ONNO |
NO dimer |
rNN |
2.236 |
1.886 |
-0.350 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.106 |
-0.344 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.106 |
-0.344 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.106 |
-0.344 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.106 |
-0.344 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.847 |
0.319 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.417 |
0.318 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.843 |
0.315 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.525 |
-0.295 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.527 |
-0.293 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.160 |
0.262 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.329 |
0.252 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.993 |
-0.222 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.520 |
0.220 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.126 |
0.209 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.465 |
-0.203 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.515 |
0.195 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.783 |
0.186 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.783 |
0.186 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.266 |
-0.184 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.266 |
-0.184 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.266 |
-0.184 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.266 |
-0.184 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.497 |
-0.171 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.266 |
0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.266 |
0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.266 |
0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.266 |
0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.106 |
-0.144 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.106 |
-0.144 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.106 |
-0.144 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.106 |
-0.144 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.106 |
-0.134 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.106 |
-0.134 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.106 |
-0.134 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.106 |
-0.134 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.222 |
0.124 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.222 |
0.124 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.757 |
0.114 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.710 |
0.107 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.121 |
-0.095 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.795 |
0.090 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.783 |
0.087 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.783 |
0.087 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.792 |
0.079 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.547 |
0.077 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.141 |
-0.075 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.352 |
-0.074 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.368 |
0.073 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.322 |
0.069 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.009 |
-0.069 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.607 |
0.068 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.277 |
0.068 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.735 |
0.067 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.126 |
0.067 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.515 |
0.067 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.630 |
0.065 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.644 |
0.065 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.669 |
0.065 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.655 |
0.064 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.608 |
0.063 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.760 |
0.063 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.760 |
0.063 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.494 |
0.063 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.544 |
0.063 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.544 |
0.063 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.130 |
0.063 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.495 |
0.063 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.518 |
0.062 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.414 |
0.062 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.588 |
0.061 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.648 |
0.061 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.122 |
0.060 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.636 |
0.060 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.706 |
0.060 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.654 |
0.059 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.261 |
0.059 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.477 |
0.059 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.096 |
0.058 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
1.942 |
0.058 |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.543 |
0.058 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.663 |
0.057 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.619 |
0.056 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.653 |
0.056 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.653 |
0.056 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.652 |
0.056 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.586 |
0.056 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.461 |
0.056 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
1.947 |
0.055 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.536 |
0.055 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.536 |
0.055 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.697 |
0.055 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.654 |
0.054 |
AlNC |
Aluminum isocyanide |
rAlN |
1.855 |
1.908 |
0.053 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.217 |
0.053 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.047 |
0.053 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.715 |
0.053 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.587 |
0.053 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.289 |
0.052 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.757 |
0.052 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.757 |
0.052 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.612 |
0.052 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.027 |
0.052 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.499 |
-0.051 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.147 |
0.051 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.581 |
0.051 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.527 |
0.051 |
136 molecules.