Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.787 |
-1.196 |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.692 |
0.207 |
CH3SOCH3 |
Dimethyl sulfoxide |
rCS |
1.799 |
1.907 |
0.108 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.643 |
0.212 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.895 |
0.118 |
C2H5Br |
Ethyl bromide |
rCBr |
1.950 |
2.052 |
0.102 |
CH3CH2Cl |
Ethyl chloride |
rCCl |
1.789 |
1.898 |
0.109 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.923 |
0.125 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
rCCl |
1.766 |
1.873 |
0.107 |
CH3COCl |
Acetyl Chloride |
rCCl |
1.798 |
1.908 |
0.110 |
SiCl3CH3 |
methyltrichlorosilane |
rSiCl |
2.026 |
2.162 |
0.136 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
rCCl |
1.781 |
1.927 |
0.146 |
CH2ClCHClCH3 |
Propane, 1,2-dichloro- |
rCCl |
1.793 |
1.896 |
0.103 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCCl |
1.776 |
1.877 |
0.101 |
C3H5Cl3 |
Propane, 1,2,3-trichloro- |
rCCl |
1.790 |
1.930 |
0.140 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
rCCl |
1.790 |
1.893 |
0.103 |
C6H5Cl |
chlorobenzene |
rCCl |
1.725 |
1.825 |
0.100 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
rCCl |
1.780 |
1.897 |
0.117 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.439 |
0.364 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.290 |
0.987 |
CBrClF2 |
Methane, bromochlorodifluoro- |
rCCl |
1.736 |
1.838 |
0.102 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
2.018 |
0.103 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.879 |
0.157 |
C2H4S |
Thiirane |
rCS |
1.815 |
1.930 |
0.115 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
rCCl |
1.803 |
1.952 |
0.149 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
1.900 |
0.104 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
1.897 |
0.101 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.099 |
-0.431 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.452 |
0.353 |
CH2CHCHClCH3 |
1-Butene, 3-chloro- |
rCCl |
1.813 |
1.939 |
0.126 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.851 |
0.177 |
CH3SSCH3 |
Disulfide, dimethyl |
rSS |
2.038 |
2.282 |
0.244 |
CH2CHCH2CH2Cl |
1-Butene, 4-chloro- |
rCCl |
1.794 |
1.899 |
0.105 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.906 |
0.127 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.116 |
0.294 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.174 |
0.128 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.691 |
0.101 |
CCl2 |
dichloromethylene |
rCCl |
1.711 |
1.861 |
0.149 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.880 |
0.166 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.841 |
0.145 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.751 |
0.190 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.771 |
0.241 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.588 |
0.183 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.243 |
3.158 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.465 |
2.378 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.293 |
0.817 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.830 |
0.743 |
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 |
1.545 |
0.475 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.093 |
-0.422 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.546 |
0.246 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.794 |
0.587 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.888 |
0.128 |
CCl |
carbon monochloride |
rCCl |
1.649 |
1.811 |
0.162 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.965 |
0.144 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.168 |
0.135 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.291 |
0.253 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.716 |
0.109 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.610 |
0.178 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.613 |
0.195 |
AlCl3 |
Aluminum trichloride |
rAlCl |
2.060 |
2.174 |
0.114 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.790 |
0.123 |
I2 |
Iodine diatomic |
rII |
2.665 |
2.863 |
0.197 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.990 |
0.349 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.719 |
0.315 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.708 |
0.294 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.949 |
0.351 |
ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.702 |
0.302 |
NaBr |
Sodium Bromide |
rNaBr |
2.502 |
2.619 |
0.117 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.682 |
0.148 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
1.702 |
0.125 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.783 |
0.209 |
H2SO4 |
Sulfuric acid |
rSO |
1.422 |
1.603 |
0.181 |
NaI |
Sodium Iodide |
rNaI |
2.711 |
2.829 |
0.118 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.362 |
0.286 |
SOCl2 |
thionyl chloride |
rSO |
1.443 |
1.589 |
0.146 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
2.253 |
0.210 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.510 |
0.229 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
2.982 |
0.161 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
2.153 |
0.101 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.158 |
0.266 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.224 |
0.237 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.794 |
0.209 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.569 |
0.157 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.709 |
0.148 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.738 |
0.193 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.815 |
0.169 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.319 |
0.153 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.762 |
0.106 |
BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.884 |
0.163 |
BrF3 |
Bromine trifluoride |
rFBr |
1.810 |
1.950 |
0.140 |
KF |
Potassium Fluoride |
rKF |
2.171 |
2.272 |
0.100 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.884 |
0.195 |
BrF5 |
bromine pentafluoride |
rFBr |
1.774 |
1.916 |
0.142 |
IBr |
Iodine monobromide |
rBrI |
2.469 |
2.677 |
0.208 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.816 |
0.200 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.443 |
0.223 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
2.336 |
0.153 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.813 |
0.216 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.899 |
0.203 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.836 |
0.139 |
ICl |
Iodine monochloride |
rClI |
2.321 |
2.513 |
0.192 |
Cl2O |
Dichlorine monoxide |
rClO |
1.696 |
1.844 |
0.148 |
SO2Cl2 |
Sulfuryl chloride |
rSCl |
2.076 |
2.354 |
0.278 |
SO2Cl2 |
Sulfuryl chloride |
rSO |
1.443 |
1.603 |
0.160 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
0.586 |
-0.204 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.314 |
0.150 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.860 |
0.266 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
2.178 |
0.247 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.296 |
0.239 |
SiHCl3 |
Trichlorosilane |
rSiCl |
2.020 |
2.154 |
0.134 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.907 |
0.153 |
Cl3PO |
Phosphoryl chloride |
rPCl |
1.989 |
2.226 |
0.237 |
Cl3PO |
Phosphoryl chloride |
rPO |
1.455 |
1.568 |
0.113 |
SbCl3 |
Antimony Trichloride |
rSbCl |
2.333 |
2.459 |
0.126 |
SiCl4 |
Silane, tetrachloro- |
rSiCl |
2.019 |
2.145 |
0.126 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.020 |
2.249 |
0.229 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.124 |
2.342 |
0.218 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.743 |
0.273 |
GeCl2 |
Germanium dichloride |
rClGe |
2.186 |
2.304 |
0.118 |
S8 |
Octasulfur |
rSS |
2.059 |
2.288 |
0.229 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.251 |
0.238 |
GeS |
Germanium monosulfide |
rSGe |
2.012 |
2.115 |
0.103 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.343 |
-0.107 |
GeSe |
Germanium monoselenide |
rGeSe |
2.135 |
2.243 |
0.109 |
PO2 |
Phosphorus dioxide |
rPO |
1.467 |
1.603 |
0.136 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.096 |
0.120 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.756 |
-0.344 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.871 |
0.106 |
P2 |
Phosphorus diatomic |
rPP |
1.893 |
1.997 |
0.104 |
P4 |
Phosphorus tetramer |
rPP |
2.210 |
2.450 |
0.240 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.331 |
0.165 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.623 |
0.188 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.800 |
0.190 |
AlS |
Aluminum sulfide |
rAlS |
2.029 |
2.140 |
0.111 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.055 |
0.155 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.925 |
0.220 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
3.020 |
0.131 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.718 |
0.398 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.922 |
0.164 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.139 |
0.222 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.353 |
0.107 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.748 |
0.109 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.975 |
0.135 |
P2H4 |
Diphosphine |
rPP |
2.219 |
2.395 |
0.176 |
GeBr4 |
Germanium tetrabromide |
rGeBr |
2.272 |
2.404 |
0.132 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.298 |
0.242 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.813 |
0.131 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.771 |
1.875 |
0.104 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.360 |
0.150 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.189 |
0.138 |
SiI4 |
silicon tetraiodide |
rSiI |
2.432 |
2.551 |
0.119 |
F3PO |
Phosphoryl fluoride |
rFP |
1.524 |
1.680 |
0.156 |
F3PO |
Phosphoryl fluoride |
rPO |
1.436 |
1.553 |
0.117 |
HOBr |
Hypobromous acid |
rBrO |
1.834 |
1.954 |
0.120 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.698 |
0.103 |
SiCl2 |
Dichlorosilylene |
rSiCl |
2.076 |
2.220 |
0.144 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.408 |
0.171 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.280 |
0.150 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.880 |
0.230 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
2.179 |
0.289 |
FSSF |
Difluorodisulfane |
rFS |
1.635 |
1.785 |
0.150 |
XeF2 |
Xenon difluoride |
rFXe |
1.974 |
2.127 |
0.152 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.767 |
0.228 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.786 |
0.190 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.581 |
0.172 |
XeF4 |
Xenon tetrafluoride |
rFXe |
1.935 |
2.091 |
0.156 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
2.057 |
0.182 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.336 |
0.306 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.769 |
0.193 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.750 |
0.163 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.677 |
0.101 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.114 |
0.147 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.632 |
0.151 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.633 |
0.133 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.549 |
0.125 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.416 |
0.376 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.291 |
0.948 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.291 |
0.238 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.291 |
0.237 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.360 |
0.224 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.891 |
0.132 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.723 |
0.144 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.229 |
0.162 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.220 |
0.159 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.941 |
0.176 |
PO- |
phosphorus monoxide anion |
rOP |
1.540 |
1.682 |
0.142 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.585 |
0.109 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.155 |
0.152 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.345 |
0.188 |
IO |
Iodine monoxide |
rIO |
1.868 |
2.011 |
0.143 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.394 |
0.185 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.245 |
0.150 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.671 |
0.106 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.765 |
0.169 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.217 |
0.242 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.660 |
0.223 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.884 |
0.167 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.772 |
0.137 |
PF+ |
phosphorus monofluoride cation |
rFP |
1.500 |
1.646 |
0.145 |
PF |
phosphorus monofluoride |
rFP |
1.593 |
1.735 |
0.142 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.309 |
0.107 |
PCl |
phosphorus chloride |
rPCl |
2.018 |
2.233 |
0.216 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.872 |
0.229 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.552 |
0.104 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
2.056 |
0.119 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.770 |
0.615 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.089 |
0.191 |
BBr |
Boron monobromide |
rBBr |
1.888 |
2.017 |
0.129 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.610 |
0.292 |
BCl |
boron monochloride |
rBCl |
1.719 |
1.839 |
0.119 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.126 |
0.241 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.628 |
0.172 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.303 |
0.244 |
OPCl |
Phosphorus oxychloride |
rPO |
1.462 |
1.563 |
0.101 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.468 |
0.173 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.494 |
0.141 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.091 |
0.202 |
S2+ |
sulfur diatomic cation |
rSS |
1.825 |
1.998 |
0.173 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.814 |
0.172 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.272 |
0.193 |
AlI |
Aluminum monoiodide |
rAlI |
2.537 |
2.691 |
0.154 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.903 |
0.300 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.651 |
0.246 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.937 |
0.224 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.854 |
0.153 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.813 |
0.152 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.246 |
0.252 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.759 |
0.153 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.493 |
0.192 |
NaS |
Sodium sulfide |
rNaS |
2.489 |
2.598 |
0.109 |
232 molecules.