Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.687 |
0.202 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.633 |
0.202 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.436 |
0.361 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.097 |
-0.433 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.442 |
0.343 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.425 |
-0.105 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.100 |
0.277 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.852 |
0.138 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.734 |
0.173 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.228 |
3.143 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.455 |
2.368 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.287 |
0.811 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.829 |
0.742 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.779 |
0.681 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.765 |
0.667 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.541 |
0.471 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.090 |
-0.425 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.544 |
0.244 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.754 |
0.547 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.942 |
0.121 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.148 |
0.115 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.251 |
0.213 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.591 |
0.159 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.595 |
0.177 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.299 |
0.129 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.673 |
0.139 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
1.693 |
0.116 |
NaI |
Sodium Iodide |
rNaI |
2.711 |
2.831 |
0.120 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.469 |
0.188 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.117 |
0.226 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.722 |
0.177 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.795 |
0.149 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.286 |
0.120 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.805 |
0.189 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
2.308 |
0.125 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.760 |
0.132 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.790 |
0.193 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.869 |
0.172 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.811 |
0.114 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
0.585 |
-0.205 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.292 |
0.128 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.844 |
0.250 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.872 |
0.118 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.715 |
0.245 |
LiI |
Lithium Iodide |
rLiI |
2.392 |
2.505 |
0.113 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.332 |
-0.118 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.296 |
0.130 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.584 |
0.149 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.781 |
0.171 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.029 |
0.129 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.873 |
0.168 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.656 |
0.336 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.984 |
0.226 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.100 |
0.183 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.257 |
0.201 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.800 |
0.118 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.336 |
0.126 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.169 |
0.119 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.697 |
0.102 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.376 |
0.139 |
XeF2 |
Xenon difluoride |
rFXe |
1.974 |
2.094 |
0.120 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.746 |
0.207 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.766 |
0.170 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.570 |
0.161 |
XeF4 |
Xenon tetrafluoride |
rFXe |
1.935 |
2.059 |
0.124 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.735 |
0.148 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.614 |
0.133 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.613 |
0.113 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.531 |
0.107 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.326 |
0.190 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.871 |
0.112 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.714 |
0.135 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.204 |
0.137 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.196 |
0.135 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.311 |
0.154 |
IO |
Iodine monoxide |
rIO |
1.868 |
1.999 |
0.131 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.363 |
0.154 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.212 |
0.117 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.667 |
0.102 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.746 |
0.150 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.865 |
0.148 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.753 |
0.118 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.735 |
0.135 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.847 |
0.204 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
2.041 |
0.104 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.582 |
0.264 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.081 |
0.197 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.611 |
0.155 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.267 |
0.209 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.452 |
0.157 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.471 |
0.119 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.060 |
0.170 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.781 |
0.139 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.182 |
0.104 |
AlI |
Aluminum monoiodide |
rAlI |
2.537 |
2.663 |
0.126 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.861 |
0.258 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.631 |
0.226 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.901 |
0.188 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.791 |
0.129 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.211 |
0.217 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.743 |
0.137 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.468 |
0.167 |
102 molecules.