Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.263 |
3.178 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.485 |
2.398 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
2.016 |
0.810 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.280 |
0.804 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.958 |
0.803 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.840 |
0.753 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.836 |
0.741 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.831 |
0.736 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.795 |
0.697 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.785 |
0.687 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.392 |
-0.686 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
1.782 |
-0.668 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
1.782 |
-0.668 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
1.782 |
-0.668 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
1.782 |
-0.668 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
1.884 |
-0.646 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
1.875 |
-0.575 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
1.875 |
-0.575 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
1.875 |
-0.575 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
1.875 |
-0.575 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.598 |
0.505 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.594 |
0.501 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.055 |
-0.475 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.558 |
0.469 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
1.782 |
-0.468 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
1.782 |
-0.468 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
1.782 |
-0.468 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
1.782 |
-0.468 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.558 |
0.466 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.554 |
0.465 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.554 |
0.462 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
1.782 |
-0.458 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
1.782 |
-0.458 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
1.782 |
-0.458 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
1.782 |
-0.458 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.524 |
0.454 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.102 |
-0.428 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.523 |
-0.427 |
NH3BF3 |
Amminetrifluoroboron |
rBN |
1.673 |
2.095 |
0.422 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.551 |
0.421 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.548 |
0.418 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.104 |
-0.411 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.562 |
0.407 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.562 |
0.407 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.485 |
-0.404 |
ONNO |
NO dimer |
rNN |
2.236 |
1.841 |
-0.395 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
1.875 |
-0.375 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
1.875 |
-0.375 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
1.875 |
-0.375 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
1.875 |
-0.375 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.472 |
0.373 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
1.875 |
-0.365 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
1.875 |
-0.365 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
1.875 |
-0.365 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
1.875 |
-0.365 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.769 |
0.364 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.434 |
0.359 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.961 |
0.358 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.862 |
-0.353 |
XeF4 |
Xenon tetrafluoride |
rFXe |
1.935 |
2.285 |
0.350 |
GaO |
Gallium monoxide |
rOGa |
1.743 |
1.400 |
-0.343 |
GaF |
Gallium monofluoride |
rFGa |
1.774 |
1.437 |
-0.338 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.931 |
0.334 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.931 |
0.334 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.799 |
0.329 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.782 |
-0.328 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.782 |
-0.328 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.782 |
-0.328 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.782 |
-0.328 |
XeF2 |
Xenon difluoride |
rFXe |
1.974 |
2.294 |
0.319 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.395 |
0.318 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.136 |
0.314 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.836 |
0.308 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.045 |
-0.307 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.831 |
0.303 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.892 |
0.296 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.892 |
0.296 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
1.913 |
-0.289 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.385 |
0.287 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.385 |
0.287 |
GaH |
Gallium monohydride |
rGaH |
1.663 |
1.395 |
-0.268 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.554 |
-0.266 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.160 |
0.262 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.558 |
-0.262 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.429 |
-0.239 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.875 |
-0.235 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.875 |
-0.235 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.875 |
-0.235 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
1.875 |
-0.235 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.773 |
0.234 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.931 |
0.234 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.931 |
0.234 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
2.010 |
0.233 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.638 |
0.221 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.995 |
-0.220 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.518 |
0.218 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.134 |
0.217 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.752 |
0.207 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.461 |
-0.207 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.919 |
0.206 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.613 |
0.204 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.521 |
0.201 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.914 |
0.200 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.018 |
-0.198 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.087 |
0.195 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.626 |
0.195 |
CF3Cl |
Methane, chlorotrifluoro- |
rCCl |
1.752 |
1.946 |
0.194 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.494 |
0.192 |
GeH |
germylidene |
rGeH |
1.588 |
1.396 |
-0.192 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.623 |
0.191 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.798 |
0.188 |
IO |
Iodine monoxide |
rIO |
1.868 |
2.053 |
0.185 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.888 |
0.183 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.744 |
0.183 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
1.446 |
-0.179 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
1.446 |
-0.179 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.874 |
0.177 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.874 |
0.177 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.857 |
0.175 |
GeH |
germylidene |
rGeH |
1.588 |
1.414 |
-0.174 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.254 |
0.173 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.629 |
0.173 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.385 |
0.172 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.385 |
0.172 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.765 |
0.169 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.762 |
0.166 |
GeH2 |
germylene |
rGeH |
1.588 |
1.424 |
-0.164 |
GeH2 |
germylene |
rGeH |
1.588 |
1.424 |
-0.164 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.906 |
0.162 |
NaI |
Sodium Iodide |
rNaI |
2.711 |
2.551 |
-0.160 |
CH3SOCH3 |
Dimethyl sulfoxide |
rCS |
1.799 |
1.957 |
0.158 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.152 |
0.158 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.121 |
0.157 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.900 |
0.155 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.900 |
0.155 |
GeS |
Germanium monosulfide |
rSGe |
2.012 |
1.858 |
-0.154 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
0.943 |
0.154 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.682 |
0.148 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.930 |
0.148 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.206 |
0.147 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.464 |
0.147 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.035 |
-0.145 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
1.601 |
-0.144 |
GeSe |
Germanium monoselenide |
rGeSe |
2.135 |
1.992 |
-0.143 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.778 |
0.136 |
FNO |
Nitrosyl fluoride |
rNO |
1.136 |
1.272 |
0.136 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.583 |
0.135 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.387 |
0.135 |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.619 |
0.134 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.851 |
0.134 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.741 |
0.134 |
NO+ |
nitric oxide cation |
rNO |
1.066 |
1.199 |
0.133 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.767 |
0.132 |
KH |
Potassium hydride |
rKH |
2.243 |
2.110 |
-0.132 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.886 |
0.132 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.552 |
0.128 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.608 |
0.127 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.608 |
0.127 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCCl |
1.704 |
1.830 |
0.126 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
1.456 |
-0.126 |
FNO2 |
Nitryl fluoride |
rNO |
1.180 |
1.305 |
0.125 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.602 |
0.121 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.602 |
0.121 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.526 |
0.120 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.002 |
0.118 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.761 |
0.118 |
ClCOClCO |
Oxalyl chloride |
rCCl |
1.744 |
1.862 |
0.118 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.711 |
0.117 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.746 |
0.117 |
HCl+ |
hydrogen chloride cation |
rHCl |
1.315 |
1.429 |
0.115 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.057 |
-0.114 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.088 |
0.113 |
NO2 |
Nitrogen dioxide |
rNO |
1.193 |
1.305 |
0.112 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.872 |
0.112 |
LiF |
lithium fluoride |
rLiF |
1.564 |
1.452 |
-0.111 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.698 |
0.111 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.778 |
0.110 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
1.556 |
-0.110 |
N2H4 |
Hydrazine |
rNN |
1.446 |
1.556 |
0.110 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.807 |
0.110 |
GeH3F |
monofluorogermane |
rGeH |
1.515 |
1.405 |
-0.109 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.814 |
0.109 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.814 |
0.109 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
1.021 |
0.109 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
1.686 |
0.109 |
GaF3 |
Gallium trifluoride |
rFGa |
1.725 |
1.616 |
-0.109 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.608 |
0.108 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.608 |
0.108 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.753 |
0.107 |
ClNO |
Nitrosyl chloride |
rNO |
1.139 |
1.245 |
0.106 |
C5H6 |
Propellane |
rCC |
1.596 |
1.702 |
0.106 |
C2H3NO |
Nitrosoethylene |
rCN |
1.439 |
1.545 |
0.106 |
N2O4 |
Dinitrogen tetroxide |
rNO |
1.190 |
1.296 |
0.106 |
ZnCN |
Zinc monocyanide |
rCN |
1.142 |
1.247 |
0.105 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.553 |
0.105 |
C2H4F2 |
1,2-difluoroethane |
rCC |
1.493 |
1.598 |
0.105 |
C2H4F2 |
1,2-difluoroethane |
rCC |
1.493 |
1.598 |
0.105 |
HNO3 |
Nitric acid |
rNO |
1.199 |
1.304 |
0.105 |
LiI |
Lithium Iodide |
rLiI |
2.392 |
2.287 |
-0.105 |
TeO |
Tellurium monoxide |
rOTe |
1.825 |
1.929 |
0.104 |
CF3Br |
Bromotrifluoromethane |
rCBr |
1.923 |
2.027 |
0.103 |
CH3NO2 |
Methane, nitro- |
rCN |
1.489 |
1.592 |
0.103 |
MgH |
magnesium monohydride |
rMgH |
1.730 |
1.628 |
-0.102 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.602 |
0.102 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.602 |
0.102 |
HOI |
Hypoiodous acid |
rOI |
1.994 |
2.096 |
0.102 |
HNO3 |
Nitric acid |
rNO |
1.211 |
1.313 |
0.102 |
C2H4F2 |
1,2-difluoroethane |
rCC |
1.493 |
1.594 |
0.101 |
C2H4F2 |
1,2-difluoroethane |
rCC |
1.493 |
1.594 |
0.101 |
TeO2 |
Tellurium Dioxide |
rOTe |
1.830 |
1.929 |
0.099 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.804 |
0.099 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.804 |
0.099 |
C3H2O3 |
vinylene carbonate |
rCO |
1.364 |
1.463 |
0.099 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.760 |
0.099 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.852 |
0.097 |
N2O |
Nitrous oxide |
rNN |
1.128 |
1.225 |
0.097 |
N2O |
Nitrous oxide |
rNN |
1.128 |
1.225 |
0.097 |
C2H4F2 |
1,2-difluoroethane |
rCC |
1.501 |
1.598 |
0.097 |
C2H4F2 |
1,2-difluoroethane |
rCC |
1.501 |
1.598 |
0.097 |
ONNO |
NO dimer |
rNO |
1.161 |
1.257 |
0.096 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.814 |
0.095 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.814 |
0.095 |
CH3NO2 |
Methane, nitro- |
rNO |
1.224 |
1.319 |
0.095 |
H2O2 |
Hydrogen peroxide |
rOH |
0.950 |
1.045 |
0.095 |
H2O2 |
Hydrogen peroxide |
rOH |
0.950 |
1.045 |
0.095 |
CO+ |
carbon monoxide cation |
rCO |
1.115 |
1.209 |
0.094 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.785 |
0.094 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.785 |
0.094 |
C2H4F2 |
1,2-difluoroethane |
rCC |
1.501 |
1.594 |
0.093 |
C2H4F2 |
1,2-difluoroethane |
rCC |
1.501 |
1.594 |
0.093 |
BClF2 |
Chlorodifluoroborane |
rBCl |
1.728 |
1.820 |
0.092 |
N2O |
Nitrous oxide |
rNO |
1.184 |
1.276 |
0.092 |
N2O |
Nitrous oxide |
rNO |
1.184 |
1.276 |
0.092 |
C2H2O4 |
Oxalic Acid |
rCO |
1.205 |
1.297 |
0.092 |
N3 |
azide radical |
rNN |
1.181 |
1.273 |
0.091 |
H2O2 |
Hydrogen peroxide |
rOH |
0.950 |
1.041 |
0.091 |
HOF |
Hypofluorous acid |
rOH |
0.960 |
1.051 |
0.091 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.849 |
0.091 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.587 |
0.090 |
NO |
Nitric oxide |
rNO |
1.154 |
1.243 |
0.089 |
OH+ |
hydoxyl cation |
rOH |
1.029 |
1.118 |
0.089 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.668 |
0.089 |
HN3 |
hydrogen azide |
rNN |
1.133 |
1.221 |
0.088 |
C4H8O2 |
Ethyl acetate |
rCO |
1.345 |
1.433 |
0.088 |
NHF2 |
difluoramine |
rHN |
1.026 |
1.114 |
0.088 |
CF2CCl2 |
difluorodichloroethylene |
rCCl |
1.706 |
1.794 |
0.088 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
1.379 |
0.087 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.727 |
0.087 |
CH3CHF2 |
Ethane, 1,1-difluoro- |
rCC |
1.498 |
1.585 |
0.087 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.222 |
0.086 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.771 |
1.857 |
0.086 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.183 |
0.086 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.183 |
0.086 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.183 |
0.086 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.183 |
0.086 |
HCOOH |
Formic acid |
rCO |
1.343 |
1.429 |
0.086 |
CHOOCHO |
diformyl ether |
rCO |
1.364 |
1.449 |
0.085 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.804 |
0.085 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.804 |
0.085 |
OH |
Hydroxyl radical |
rOH |
0.970 |
1.055 |
0.085 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.002 |
0.085 |
H2COO |
Dioxymethyl radical |
rCO |
1.272 |
1.357 |
0.085 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.449 |
0.085 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.775 |
0.084 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.775 |
0.084 |
NHCl2 |
dichloroamine |
rHN |
1.014 |
1.097 |
0.083 |
HCNO |
fulminic acid |
rNO |
1.199 |
1.282 |
0.083 |
CCl4 |
Carbon tetrachloride |
rCCl |
1.767 |
1.849 |
0.082 |
HF |
Hydrogen fluoride |
rHF |
0.917 |
0.999 |
0.082 |
CH3CSNH2 |
Ethanethioamide |
rCN |
1.356 |
1.437 |
0.081 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.859 |
0.080 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.638 |
1.718 |
0.080 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.237 |
0.080 |
C3O2 |
Carbon suboxide |
rCO |
1.146 |
1.226 |
0.080 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
1.941 |
-0.080 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.555 |
0.080 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.287 |
0.079 |
HNO3 |
Nitric acid |
rOH |
0.964 |
1.043 |
0.079 |
LiNH2 |
lithium amide |
rLiN |
1.736 |
1.657 |
-0.079 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.695 |
0.079 |
HNO |
Nitrosyl hydride |
rNO |
1.209 |
1.288 |
0.079 |
C2H4O4 |
Formic acid dimer |
rCO |
1.217 |
1.296 |
0.079 |
C3F6 |
hexafluoropropene |
rCC |
1.513 |
1.592 |
0.079 |
HOSH |
hydrogen thioperoxide |
rOH |
0.961 |
1.039 |
0.078 |
O3 |
Ozone |
rOO |
1.278 |
1.356 |
0.078 |
HCOOH |
Formic acid |
rCO |
1.343 |
1.421 |
0.078 |
HCOOH |
Formic acid |
rCO |
1.343 |
1.421 |
0.078 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
1.398 |
0.078 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.899 |
0.078 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.837 |
0.078 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.839 |
0.077 |
CHF3 |
Methane, trifluoro- |
rCF |
1.328 |
1.405 |
0.077 |
OPCl |
Phosphorus oxychloride |
rPO |
1.462 |
1.539 |
0.077 |
CH3OH |
Methyl alcohol |
rOH |
0.956 |
1.032 |
0.076 |
C2H3NO |
Nitrosoethylene |
rNO |
1.220 |
1.295 |
0.075 |
CF2O |
Carbonic difluoride |
rCO |
1.174 |
1.249 |
0.075 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.637 |
0.074 |
NH2OH |
hydroxylamine |
rOH |
0.962 |
1.036 |
0.074 |
NH2OH |
hydroxylamine |
rOH |
0.962 |
1.036 |
0.074 |
HOI |
Hypoiodous acid |
rOH |
0.967 |
1.041 |
0.074 |
CH2FCH2CH3 |
1-Fluoropropane |
rCC |
1.501 |
1.575 |
0.074 |
CH2FCH2CH3 |
1-Fluoropropane |
rCC |
1.501 |
1.575 |
0.074 |
C6H4Cl2 |
1,4-dichlorobenzene |
rCCl |
1.729 |
1.802 |
0.073 |
H2O |
Water |
rOH |
0.958 |
1.031 |
0.073 |
CF2 |
Difluoromethylene |
rCF |
1.297 |
1.370 |
0.073 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.678 |
0.072 |
H2O+ |
water cation |
rOH |
0.999 |
1.071 |
0.072 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.143 |
-0.072 |
CF2O |
Carbonic difluoride |
rCF |
1.312 |
1.384 |
0.072 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
rCCl |
1.742 |
1.814 |
0.072 |
CH2ClI |
chloroiodomethane |
rCCl |
1.774 |
1.845 |
0.071 |
CH2CHCH2F |
Allyl Fluoride |
rCC |
1.480 |
1.551 |
0.071 |
CH2CHCH2F |
Allyl Fluoride |
rCC |
1.480 |
1.551 |
0.071 |
NH2 |
Amino radical |
rNH |
1.024 |
1.095 |
0.071 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.329 |
0.071 |
C2H2N2O |
Furazan |
rNO |
1.373 |
1.444 |
0.071 |
HOCl |
hypochlorous acid |
rOH |
0.973 |
1.043 |
0.070 |
Si2H6 |
disilane |
rSiSi |
2.320 |
2.251 |
-0.069 |
C2H2N2O |
Furazan |
rCN |
1.303 |
1.372 |
0.069 |
HNCS |
Isothiocyanic acid |
rHN |
0.993 |
1.061 |
0.069 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.668 |
0.068 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.130 |
0.068 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.644 |
0.068 |
CO2 |
Carbon dioxide |
rCO |
1.162 |
1.230 |
0.068 |
CH2FI |
fluoroiodomethane |
rCI |
2.140 |
2.208 |
0.068 |
CH2CHCH2F |
Allyl Fluoride |
rCC |
1.480 |
1.548 |
0.068 |
CH2CHCH2F |
Allyl Fluoride |
rCC |
1.480 |
1.548 |
0.068 |
CF3Br |
Bromotrifluoromethane |
rCF |
1.327 |
1.394 |
0.068 |
HCl |
Hydrogen chloride |
rHCl |
1.275 |
1.341 |
0.066 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
1.833 |
0.066 |
HCO |
Formyl radical |
rCH |
1.080 |
1.146 |
0.066 |
NH2OH |
hydroxylamine |
rNH |
1.016 |
1.082 |
0.066 |
NH2OH |
hydroxylamine |
rNH |
1.016 |
1.082 |
0.066 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.133 |
0.066 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.863 |
0.065 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.103 |
0.065 |
AsH |
Arsenic monohydride |
rAsH |
1.535 |
1.470 |
-0.064 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.097 |
0.064 |
NH2SH |
Thiohydroxylamine |
rHN |
1.008 |
1.072 |
0.064 |
NH2SH |
Thiohydroxylamine |
rHN |
1.008 |
1.072 |
0.064 |
NH2SH |
Thiohydroxylamine |
rHN |
1.008 |
1.072 |
0.064 |
NH2SH |
Thiohydroxylamine |
rHN |
1.008 |
1.072 |
0.064 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
rCCl |
1.799 |
1.863 |
0.064 |
HNCNH |
diiminomethane |
rNH |
1.007 |
1.071 |
0.064 |
CI4 |
tetraiodomethane |
rCI |
2.157 |
2.220 |
0.063 |
CH2CHCH2F |
Allyl Fluoride |
rCC |
1.488 |
1.551 |
0.063 |
CH2CHCH2F |
Allyl Fluoride |
rCC |
1.488 |
1.551 |
0.063 |
OCS |
Carbonyl sulfide |
rCO |
1.160 |
1.223 |
0.063 |
SbF3 |
Antimony Trifluoride |
rFSb |
1.880 |
1.943 |
0.063 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.191 |
0.063 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.363 |
-0.063 |
NH2SH |
Thiohydroxylamine |
rHN |
1.008 |
1.070 |
0.062 |
NH2SH |
Thiohydroxylamine |
rHN |
1.008 |
1.070 |
0.062 |
NH2SH |
Thiohydroxylamine |
rHN |
1.008 |
1.070 |
0.062 |
NH2SH |
Thiohydroxylamine |
rHN |
1.008 |
1.070 |
0.062 |
CH3OCH3 |
Dimethyl ether |
rCO |
1.411 |
1.473 |
0.062 |
HCOOH |
Formic acid |
rOH |
0.972 |
1.034 |
0.062 |
NSe |
Nitrogen monoselenide |
rNSe |
1.652 |
1.713 |
0.062 |
HCOOH |
Formic acid |
rOH |
0.972 |
1.034 |
0.062 |
CH3CH2OH |
Ethanol |
rOH |
0.971 |
1.032 |
0.061 |
CHOOCHO |
diformyl ether |
rCO |
1.184 |
1.245 |
0.061 |
N2H4 |
Hydrazine |
rNH |
1.016 |
1.077 |
0.061 |
CHOOCHO |
diformyl ether |
rCO |
1.389 |
1.449 |
0.061 |
CH2CO |
Ketene |
rCO |
1.162 |
1.222 |
0.060 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.452 |
-0.060 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
rCCl |
1.807 |
1.867 |
0.060 |
CH2CHCH2F |
Allyl Fluoride |
rCC |
1.488 |
1.548 |
0.060 |
CH2CHCH2F |
Allyl Fluoride |
rCC |
1.488 |
1.548 |
0.060 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
1.949 |
0.060 |
CH2NH |
Methanimine |
rNH |
1.023 |
1.083 |
0.060 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.225 |
0.059 |
F2CCCF2 |
tetrafluoroallene |
rCF |
1.320 |
1.379 |
0.059 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.105 |
-0.059 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
1.974 |
0.059 |
HNCS |
Isothiocyanic acid |
rCN |
1.207 |
1.266 |
0.059 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.649 |
0.059 |
HCOOH |
Formic acid |
rOH |
0.972 |
1.031 |
0.059 |
CH |
Methylidyne |
rCH |
1.120 |
1.179 |
0.059 |
BH3CO |
Borane carbonyl |
rCO |
1.135 |
1.193 |
0.058 |
ClCOClCO |
Oxalyl chloride |
rCC |
1.534 |
1.592 |
0.058 |
OCSe |
Carbonyl selenide |
rCO |
1.159 |
1.217 |
0.058 |
CF3Cl |
Methane, chlorotrifluoro- |
rCF |
1.325 |
1.383 |
0.058 |
HF+ |
hydrogen fluoride cation |
rHF |
1.014 |
1.072 |
0.058 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.020 |
-0.058 |
CH3CHO |
Acetaldehyde |
rCC |
1.501 |
1.558 |
0.058 |
KrH+ |
Protonated Krypton |
rHKr |
1.421 |
1.479 |
0.058 |
C3H6O3 |
1,3,5-Trioxane |
rCO |
1.421 |
1.478 |
0.058 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.652 |
0.058 |
C2N2 |
Cyanogen |
rCN |
1.154 |
1.211 |
0.057 |
CH2F2 |
Methane, difluoro- |
rCF |
1.351 |
1.407 |
0.057 |
CH3CH2CHO |
Propanal |
rCC |
1.509 |
1.565 |
0.056 |
CH(CN)3 |
tricyanomethane |
rCC |
1.460 |
1.515 |
0.055 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
2.210 |
-0.055 |
NH3 |
Ammonia |
rNH |
1.012 |
1.067 |
0.055 |
HNCNH |
diiminomethane |
rCN |
1.224 |
1.279 |
0.055 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
1.952 |
0.054 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
1.952 |
0.054 |
CH2CHCHO |
Acrolein |
rCC |
1.468 |
1.522 |
0.054 |
CH2CHCHO |
Acrolein |
rCC |
1.468 |
1.522 |
0.054 |
CHF3 |
Methane, trifluoro- |
rCH |
1.091 |
1.145 |
0.054 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.104 |
0.054 |
C2H4O |
Ethylene oxide |
rCO |
1.425 |
1.479 |
0.054 |
C4H8O2 |
Ethyl acetate |
rCC |
1.508 |
1.561 |
0.053 |
AlNC |
Aluminum isocyanide |
rNC |
1.163 |
1.216 |
0.053 |
CF |
Fluoromethylidyne |
rCF |
1.276 |
1.329 |
0.053 |
ClCOClCO |
Oxalyl chloride |
rCO |
1.182 |
1.235 |
0.053 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.382 |
-0.053 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.579 |
0.052 |
C3H2O3 |
vinylene carbonate |
rCO |
1.191 |
1.243 |
0.052 |
CH3CHFCH3 |
2-Fluoropropane |
rCC |
1.521 |
1.573 |
0.052 |
CH3NH2 |
methyl amine |
rCN |
1.471 |
1.522 |
0.051 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.160 |
-0.051 |
CF2CCl2 |
difluorodichloroethylene |
rCF |
1.315 |
1.366 |
0.051 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.332 |
0.051 |
C4 |
Carbon tetramer |
rCC |
1.304 |
1.355 |
0.051 |
SiI4 |
silicon tetraiodide |
rSiI |
2.432 |
2.482 |
0.050 |
C3 |
carbon trimer |
rCC |
1.277 |
1.327 |
0.050 |
C3 |
carbon trimer |
rCC |
1.277 |
1.327 |
0.050 |
418 molecules.