Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.627 |
0.142 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.582 |
0.151 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.863 |
0.108 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.901 |
0.103 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.855 |
0.111 |
CF3Cl |
Methane, chlorotrifluoro- |
rCCl |
1.752 |
1.862 |
0.110 |
ClCOClCO |
Oxalyl chloride |
rCCl |
1.744 |
1.844 |
0.100 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.429 |
0.354 |
C2H4S |
Thiirane |
rCS |
1.815 |
1.920 |
0.105 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.096 |
-0.434 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.443 |
0.344 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.872 |
0.127 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.890 |
0.111 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.088 |
0.266 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.921 |
0.207 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCCl |
1.704 |
1.815 |
0.111 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.197 |
3.112 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.433 |
2.346 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.271 |
0.795 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.837 |
0.750 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.782 |
0.684 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.767 |
0.669 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.531 |
0.461 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.088 |
-0.427 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.534 |
0.234 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.759 |
0.552 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.867 |
0.107 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.934 |
0.114 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.153 |
0.120 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.249 |
0.211 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.792 |
0.101 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.564 |
0.132 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.559 |
0.142 |
NaI |
Sodium Iodide |
rNaI |
2.711 |
2.857 |
0.145 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.443 |
0.162 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.124 |
0.232 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.667 |
0.122 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.280 |
0.114 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.801 |
0.185 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
2.286 |
0.103 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.733 |
0.105 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.753 |
0.156 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.811 |
0.115 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.808 |
0.110 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.225 |
0.144 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.833 |
0.240 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.877 |
0.124 |
SbCl3 |
Antimony Trichloride |
rSbCl |
2.333 |
2.443 |
0.110 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.685 |
0.215 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.310 |
-0.140 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.280 |
0.114 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.568 |
0.133 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.798 |
0.188 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.007 |
0.107 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.837 |
0.133 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
3.003 |
0.114 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.617 |
0.297 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.090 |
0.173 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.257 |
0.201 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.327 |
0.117 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.177 |
0.126 |
SiI4 |
silicon tetraiodide |
rSiI |
2.432 |
2.542 |
0.110 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.369 |
0.132 |
XeF2 |
Xenon difluoride |
rFXe |
1.974 |
2.084 |
0.109 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.536 |
0.127 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.662 |
0.123 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.690 |
0.102 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.606 |
0.125 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.605 |
0.105 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.529 |
0.105 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.320 |
0.184 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.218 |
0.151 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.210 |
0.149 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.308 |
0.151 |
IO |
Iodine monoxide |
rIO |
1.868 |
2.009 |
0.141 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.355 |
0.146 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.216 |
0.121 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.744 |
0.148 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.825 |
0.107 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.746 |
0.103 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.668 |
0.513 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.049 |
0.151 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.588 |
0.271 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.081 |
0.197 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.587 |
0.131 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.285 |
0.227 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.397 |
0.102 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.049 |
0.160 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.782 |
0.140 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.222 |
0.143 |
AlI |
Aluminum monoiodide |
rAlI |
2.537 |
2.659 |
0.122 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.610 |
0.205 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.784 |
0.181 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.822 |
0.109 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.773 |
0.112 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.234 |
0.240 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.458 |
0.157 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.836 |
-0.114 |
98 molecules.