Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.672 |
0.241 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.892 |
0.115 |
CH3Cl |
Methyl chloride |
rCCl |
1.785 |
1.897 |
0.112 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.874 |
0.119 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.924 |
0.104 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
1.870 |
0.103 |
CH3SCH3 |
Dimethyl sulfide |
rCS |
1.802 |
1.903 |
0.101 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.932 |
0.134 |
CHF2Cl |
difluorochloromethane |
rCCl |
1.747 |
1.855 |
0.108 |
CBrCl3 |
Methane, bromotrichloro- |
rCCl |
1.765 |
1.866 |
0.101 |
SiCl3CH3 |
methyltrichlorosilane |
rSiCl |
2.026 |
2.192 |
0.166 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCCl |
1.776 |
1.893 |
0.117 |
ClCOClCO |
Oxalyl chloride |
rCCl |
1.744 |
1.858 |
0.114 |
C6H4Cl2 |
1,4-dichlorobenzene |
rCCl |
1.729 |
1.841 |
0.112 |
CH2ClCHO |
chloroacetaldehyde |
rCCl |
1.782 |
1.897 |
0.115 |
C6H5Cl |
chlorobenzene |
rCCl |
1.725 |
1.846 |
0.121 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
rCCl |
1.742 |
1.859 |
0.117 |
CH2O2 |
Dioxirane |
rOO |
1.516 |
1.648 |
0.133 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.451 |
0.376 |
C2H2N2O |
Furazan |
rNO |
1.373 |
1.476 |
0.103 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.309 |
1.006 |
CBrClF2 |
Methane, bromochlorodifluoro- |
rCCl |
1.736 |
1.848 |
0.113 |
CF3OF |
Trifluoromethylhypofluorite |
rOF |
1.421 |
1.534 |
0.113 |
C2H4S |
Thiirane |
rCS |
1.815 |
1.950 |
0.135 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
1.916 |
0.120 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
1.911 |
0.115 |
C6H4Cl2 |
1,3-dichlorobenzene |
rCCl |
1.736 |
1.840 |
0.105 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.104 |
-0.426 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.464 |
0.365 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
rCCl |
1.807 |
1.909 |
0.102 |
HCCCl |
Chloroacetylene |
rCCl |
1.637 |
1.748 |
0.111 |
CH2FCl |
fluorochloromethane |
rCCl |
1.762 |
1.877 |
0.115 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.876 |
0.202 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.859 |
0.114 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
rCCl |
1.799 |
1.906 |
0.107 |
CH3SSCH3 |
Disulfide, dimethyl |
rSS |
2.038 |
2.283 |
0.245 |
CH3SSCH3 |
Disulfide, dimethyl |
rCS |
1.810 |
1.911 |
0.101 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.918 |
0.139 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.638 |
1.747 |
0.109 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.631 |
0.101 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.143 |
0.321 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.705 |
0.115 |
CCl2 |
dichloromethylene |
rCCl |
1.711 |
1.889 |
0.177 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.914 |
0.200 |
C4H6S |
Thiophene, 2,5-dihydro- |
rCS |
1.816 |
1.929 |
0.113 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.872 |
0.176 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCCl |
1.704 |
1.816 |
0.112 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.732 |
0.171 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.101 |
0.126 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.746 |
0.216 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.621 |
0.216 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.250 |
3.165 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.485 |
2.398 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.298 |
0.822 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.837 |
0.750 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.790 |
0.692 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.781 |
0.683 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.547 |
0.477 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.096 |
-0.419 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.550 |
0.250 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.826 |
0.619 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
1.466 |
0.135 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.924 |
0.164 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.990 |
0.169 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.202 |
0.169 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.294 |
0.256 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.809 |
0.118 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.724 |
0.117 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.644 |
0.212 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.645 |
0.227 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.865 |
0.198 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.134 |
0.113 |
C2Cl2 |
dichloroacetylene |
rCCl |
1.612 |
1.745 |
0.133 |
KH |
Potassium hydride |
rKH |
2.243 |
2.410 |
0.167 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.513 |
0.232 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
2.982 |
0.161 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
2.327 |
0.276 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.444 |
0.122 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
1.523 |
0.111 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.177 |
0.285 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.261 |
0.273 |
HNO2 |
Nitrous acid |
rNO |
1.442 |
1.544 |
0.102 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.615 |
0.202 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.773 |
0.188 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.468 |
0.104 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.732 |
0.187 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.787 |
0.141 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.328 |
0.163 |
BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.864 |
0.143 |
BrF3 |
Bromine trifluoride |
rFBr |
1.810 |
1.926 |
0.116 |
KF |
Potassium Fluoride |
rKF |
2.171 |
2.279 |
0.108 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.865 |
0.176 |
BrF5 |
bromine pentafluoride |
rFBr |
1.774 |
1.898 |
0.124 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.788 |
0.172 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.402 |
0.181 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
2.289 |
0.106 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.797 |
0.169 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.810 |
0.213 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.902 |
0.206 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.872 |
0.175 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.325 |
0.161 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.842 |
0.249 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
2.209 |
0.278 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.304 |
0.247 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.947 |
0.194 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.719 |
0.249 |
GeCl2 |
Germanium dichloride |
rClGe |
2.186 |
2.315 |
0.129 |
SiO |
Silicon monoxide |
rSiO |
1.510 |
1.621 |
0.112 |
S8 |
Octasulfur |
rSS |
2.059 |
2.290 |
0.231 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.272 |
0.259 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.659 |
0.132 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.724 |
0.120 |
GeS |
Germanium monosulfide |
rSGe |
2.012 |
2.123 |
0.111 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.481 |
0.211 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.647 |
0.150 |
NS+ |
nitrogen sulfide cation |
rNS |
1.440 |
1.544 |
0.104 |
NSe |
Nitrogen monoselenide |
rNSe |
1.652 |
1.784 |
0.132 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.478 |
0.124 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.341 |
-0.109 |
SiC2 |
Silicon dicarbide |
rCSi |
1.836 |
1.939 |
0.103 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.225 |
0.148 |
PO2 |
Phosphorus dioxide |
rPO |
1.467 |
1.644 |
0.177 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.105 |
0.129 |
P2 |
Phosphorus diatomic |
rPP |
1.893 |
2.019 |
0.126 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.310 |
0.144 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.618 |
0.183 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.858 |
0.247 |
SiSe |
Silicon Monoselenide |
rSiSe |
2.058 |
2.162 |
0.104 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.091 |
0.191 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.924 |
0.219 |
LiS |
Lithium monosulfide |
rLiS |
2.150 |
2.268 |
0.118 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
2.074 |
0.144 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.426 |
0.668 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.624 |
0.304 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.150 |
0.233 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.394 |
0.148 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.774 |
0.135 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.305 |
0.249 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.671 |
0.108 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.337 |
0.127 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.224 |
0.174 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.899 |
0.154 |
HOBr |
Hypobromous acid |
rBrO |
1.834 |
1.968 |
0.134 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.711 |
0.117 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.391 |
0.154 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.317 |
0.187 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
2.197 |
0.307 |
FSSF |
Difluorodisulfane |
rFS |
1.635 |
1.779 |
0.144 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.617 |
0.208 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.744 |
0.205 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.763 |
0.167 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.336 |
0.306 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.746 |
0.170 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.750 |
0.163 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.691 |
0.115 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.117 |
0.150 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.680 |
0.198 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.680 |
0.180 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.594 |
0.170 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.432 |
0.392 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.296 |
0.953 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.296 |
0.243 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.296 |
0.243 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.385 |
0.249 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.882 |
0.123 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.720 |
0.141 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.273 |
0.206 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.270 |
0.209 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.824 |
0.169 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.989 |
0.224 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.837 |
0.118 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.756 |
2.296 |
PO- |
phosphorus monoxide anion |
rOP |
1.540 |
1.703 |
0.163 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.630 |
0.154 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.213 |
0.210 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.369 |
0.212 |
H2O3 |
Hydrogen trioxide |
rOO |
1.428 |
1.538 |
0.110 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.387 |
0.178 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.262 |
0.166 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.684 |
0.119 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.811 |
0.215 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.253 |
0.278 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.715 |
0.279 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.892 |
0.257 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.912 |
0.195 |
PF+ |
phosphorus monofluoride cation |
rFP |
1.500 |
1.673 |
0.173 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.763 |
0.163 |
C3H5Cl |
1-chloro-1-propene(Z) |
rCCl |
1.735 |
1.846 |
0.111 |
C3H5Cl |
1-chloro-1-propene(E) |
rCCl |
1.728 |
1.842 |
0.114 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.332 |
0.130 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.849 |
0.206 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.610 |
0.162 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
2.083 |
0.146 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.479 |
0.324 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.131 |
0.233 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
2.391 |
0.126 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.721 |
0.404 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.311 |
0.253 |
OPCl |
Phosphorus oxychloride |
rPO |
1.462 |
1.601 |
0.139 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.434 |
0.140 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.091 |
0.202 |
S2+ |
sulfur diatomic cation |
rSS |
1.825 |
2.025 |
0.200 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.899 |
0.113 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.841 |
0.199 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.190 |
0.111 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.225 |
0.320 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
5.861 |
1.970 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.366 |
0.151 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.834 |
0.173 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.263 |
0.269 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.761 |
0.155 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.507 |
0.206 |
NaS |
Sodium sulfide |
rNaS |
2.489 |
2.591 |
0.102 |
213 molecules.