Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.594 |
0.163 |
CH3Cl |
Methyl chloride |
rCCl |
1.785 |
1.910 |
0.124 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.895 |
0.140 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
1.881 |
0.114 |
CH3SCH3 |
Dimethyl sulfide |
rCS |
1.802 |
1.907 |
0.105 |
ClCOClCO |
Oxalyl chloride |
rCCl |
1.744 |
1.879 |
0.135 |
C6H4Cl2 |
1,4-dichlorobenzene |
rCCl |
1.729 |
1.838 |
0.109 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
2.019 |
0.104 |
C2H4S |
Thiirane |
rCS |
1.815 |
1.951 |
0.136 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.097 |
-0.433 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.460 |
0.361 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.899 |
0.154 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.916 |
0.137 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.040 |
0.218 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.969 |
0.255 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCCl |
1.704 |
1.840 |
0.136 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.765 |
0.558 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.904 |
0.144 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.975 |
0.154 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.188 |
0.155 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.314 |
0.276 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.825 |
0.134 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.560 |
0.143 |
NaI |
Sodium Iodide |
rNaI |
2.711 |
2.839 |
0.127 |
KH |
Potassium hydride |
rKH |
2.243 |
2.394 |
0.151 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.503 |
0.222 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.423 |
0.101 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.226 |
0.334 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.658 |
0.113 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.328 |
0.163 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.837 |
0.221 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
2.326 |
0.143 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.759 |
0.131 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.784 |
0.187 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.848 |
0.151 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.839 |
0.141 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.866 |
0.273 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.911 |
0.158 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.651 |
0.216 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.794 |
0.184 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.109 |
0.209 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.857 |
0.153 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.087 |
0.329 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.597 |
0.277 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.152 |
0.235 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.325 |
0.269 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.368 |
0.158 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.215 |
0.164 |
XeF2 |
Xenon difluoride |
rFXe |
1.974 |
2.096 |
0.121 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.541 |
0.132 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.650 |
0.111 |
XeF4 |
Xenon tetrafluoride |
rFXe |
1.935 |
2.060 |
0.125 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.691 |
0.104 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.527 |
0.103 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.382 |
0.246 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.773 |
0.118 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.826 |
0.107 |
IO |
Iodine monoxide |
rIO |
1.868 |
1.979 |
0.111 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.408 |
0.199 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.251 |
0.156 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.190 |
0.215 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
2.080 |
0.143 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.417 |
0.262 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.135 |
0.237 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
2.393 |
0.129 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.699 |
0.381 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.326 |
0.267 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.427 |
0.132 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.110 |
0.221 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.799 |
0.158 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.622 |
0.217 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.803 |
0.200 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.852 |
0.139 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.789 |
0.127 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.296 |
0.302 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.478 |
0.177 |
76 molecules.