Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.654 |
0.223 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.865 |
0.110 |
C6H4Cl2 |
1,4-dichlorobenzene |
rCCl |
1.729 |
1.833 |
0.104 |
C2H4S |
Thiirane |
rCS |
1.815 |
1.936 |
0.121 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.101 |
-0.429 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.457 |
0.358 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.851 |
0.106 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.907 |
0.128 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.122 |
0.300 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.887 |
0.173 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCCl |
1.704 |
1.809 |
0.105 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.726 |
0.165 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.790 |
0.583 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.894 |
0.134 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.960 |
0.139 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.196 |
0.163 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.283 |
0.245 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.800 |
0.109 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.603 |
0.186 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.130 |
0.109 |
KH |
Potassium hydride |
rKH |
2.243 |
2.388 |
0.145 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.497 |
0.216 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.422 |
0.100 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.183 |
0.291 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.726 |
0.181 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.773 |
0.127 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.319 |
0.153 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.784 |
0.168 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
2.285 |
0.102 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.780 |
0.151 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.798 |
0.201 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.876 |
0.179 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.847 |
0.150 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.839 |
0.245 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.904 |
0.150 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.642 |
0.116 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.713 |
0.109 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.331 |
-0.119 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.613 |
0.178 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.774 |
0.163 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.086 |
0.186 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.874 |
0.169 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.414 |
0.656 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.620 |
0.300 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.122 |
0.205 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.291 |
0.234 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.665 |
0.103 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.331 |
0.121 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.218 |
0.167 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.735 |
0.196 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.587 |
0.178 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.747 |
0.151 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.738 |
0.150 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.685 |
0.109 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.539 |
0.115 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.368 |
0.232 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.864 |
0.105 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.709 |
0.129 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.805 |
0.150 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.821 |
0.102 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.581 |
0.105 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.375 |
0.166 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.233 |
0.138 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.676 |
0.111 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.168 |
0.193 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.810 |
0.167 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
2.075 |
0.138 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.372 |
0.217 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.109 |
0.211 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.709 |
0.391 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.273 |
0.215 |
OPCl |
Phosphorus oxychloride |
rPO |
1.462 |
1.568 |
0.106 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.427 |
0.132 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.083 |
0.194 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.807 |
0.165 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.855 |
0.252 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.644 |
0.239 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.898 |
0.185 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.818 |
0.157 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.248 |
0.254 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.749 |
0.143 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.489 |
0.188 |
82 molecules.