Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.685 |
0.200 |
CH3SOCH3 |
Dimethyl sulfoxide |
rCS |
1.799 |
1.902 |
0.103 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.645 |
0.214 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.888 |
0.111 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.858 |
0.103 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.925 |
0.127 |
ClCOClCO |
Oxalyl chloride |
rCCl |
1.744 |
1.848 |
0.104 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
rCCl |
1.742 |
1.846 |
0.104 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.432 |
0.357 |
C2H4S |
Thiirane |
rCS |
1.815 |
1.936 |
0.121 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.096 |
-0.434 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.452 |
0.353 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.848 |
0.103 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.911 |
0.133 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.107 |
0.285 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.702 |
0.112 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.890 |
0.176 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.735 |
0.174 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.109 |
0.134 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.226 |
3.141 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.452 |
2.365 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.280 |
0.804 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.824 |
0.737 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.777 |
0.679 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.764 |
0.666 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.534 |
0.464 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.090 |
-0.425 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.533 |
0.233 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.821 |
0.614 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.901 |
0.141 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.947 |
0.127 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.182 |
0.149 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.260 |
0.222 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.728 |
0.121 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.644 |
0.212 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.634 |
0.216 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.673 |
0.139 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
1.691 |
0.114 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.470 |
0.189 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.471 |
0.149 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.156 |
0.264 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.733 |
0.188 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.788 |
0.142 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.306 |
0.140 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.763 |
0.147 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.775 |
0.147 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.793 |
0.197 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.889 |
0.192 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.845 |
0.148 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.300 |
0.136 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.819 |
0.226 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.927 |
0.174 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.732 |
0.262 |
GeCl2 |
Germanium dichloride |
rClGe |
2.186 |
2.297 |
0.111 |
SiO |
Silicon monoxide |
rSiO |
1.510 |
1.614 |
0.104 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.653 |
0.127 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.718 |
0.114 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.307 |
-0.143 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.303 |
0.137 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.590 |
0.155 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.799 |
0.188 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.927 |
0.223 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
2.052 |
0.123 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.223 |
0.465 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.653 |
0.333 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.138 |
0.221 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.754 |
0.115 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.266 |
0.210 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.787 |
0.105 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.667 |
0.105 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.316 |
0.106 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.202 |
0.152 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.704 |
0.110 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.367 |
0.130 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.752 |
0.213 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.585 |
0.176 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.766 |
0.170 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.743 |
0.156 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.686 |
0.110 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.616 |
0.192 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.662 |
0.181 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.680 |
0.180 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.339 |
0.203 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.867 |
0.108 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.716 |
0.137 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.249 |
0.182 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.243 |
0.182 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.811 |
0.106 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.654 |
0.179 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.333 |
0.176 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.360 |
0.151 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.235 |
0.139 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.683 |
0.118 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.761 |
0.165 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.194 |
0.219 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.865 |
0.148 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.748 |
0.113 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.743 |
0.144 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.309 |
0.107 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.866 |
0.223 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.551 |
0.103 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
2.053 |
0.116 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.897 |
0.742 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.106 |
0.208 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.636 |
0.318 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.126 |
0.242 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.664 |
0.208 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.295 |
0.237 |
OPCl |
Phosphorus oxychloride |
rPO |
1.462 |
1.592 |
0.130 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.413 |
0.119 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.085 |
0.196 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.864 |
0.222 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.991 |
0.388 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.970 |
0.257 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.632 |
0.227 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.341 |
0.126 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.823 |
0.161 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.225 |
0.231 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.752 |
0.146 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.494 |
0.192 |
120 molecules.