Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.637 |
0.206 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.878 |
0.101 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.910 |
0.112 |
SiCl3CH3 |
methyltrichlorosilane |
rSiCl |
2.026 |
2.163 |
0.137 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
rCCl |
1.781 |
1.913 |
0.132 |
C3H5Cl3 |
Propane, 1,2,3-trichloro- |
rCCl |
1.790 |
1.909 |
0.119 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
rCCl |
1.780 |
1.884 |
0.104 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.427 |
0.352 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.267 |
0.964 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
rCCl |
1.803 |
1.935 |
0.132 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.097 |
-0.433 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.440 |
0.341 |
CH2CHCHClCH3 |
1-Butene, 3-chloro- |
rCCl |
1.813 |
1.926 |
0.113 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.839 |
0.165 |
CH3SSCH3 |
Disulfide, dimethyl |
rSS |
2.038 |
2.228 |
0.190 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.897 |
0.118 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.122 |
0.299 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.703 |
0.113 |
CCl2 |
dichloromethylene |
rCCl |
1.711 |
1.843 |
0.132 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.872 |
0.158 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.825 |
0.129 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.728 |
0.167 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.744 |
0.214 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.584 |
0.179 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.221 |
3.136 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.435 |
2.348 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.273 |
0.797 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.824 |
0.737 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.778 |
0.680 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.761 |
0.663 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.525 |
0.455 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.092 |
-0.423 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.522 |
0.222 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.802 |
0.595 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.877 |
0.117 |
CCl |
carbon monochloride |
rCCl |
1.649 |
1.790 |
0.141 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.929 |
0.108 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.169 |
0.136 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.235 |
0.197 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.606 |
0.174 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.609 |
0.191 |
AlCl3 |
Aluminum trichloride |
rAlCl |
2.060 |
2.166 |
0.106 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.810 |
0.144 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.946 |
0.305 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.687 |
0.283 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.677 |
0.263 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.885 |
0.287 |
ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.673 |
0.273 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.672 |
0.138 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
1.689 |
0.112 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.784 |
0.210 |
H2SO4 |
Sulfuric acid |
rSO |
1.422 |
1.602 |
0.180 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.313 |
0.237 |
SOCl2 |
thionyl chloride |
rSO |
1.443 |
1.592 |
0.149 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
2.220 |
0.177 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.446 |
0.165 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
2.927 |
0.106 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.106 |
0.215 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.186 |
0.198 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.766 |
0.180 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.571 |
0.159 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.700 |
0.139 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.728 |
0.183 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.781 |
0.135 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.287 |
0.121 |
BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.853 |
0.132 |
BrF3 |
Bromine trifluoride |
rFBr |
1.810 |
1.915 |
0.105 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.858 |
0.169 |
BrF5 |
bromine pentafluoride |
rFBr |
1.774 |
1.888 |
0.114 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.751 |
0.135 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.351 |
0.130 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.760 |
0.131 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.783 |
0.186 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.858 |
0.162 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.825 |
0.128 |
Cl2O |
Dichlorine monoxide |
rClO |
1.696 |
1.829 |
0.133 |
SO2Cl2 |
Sulfuryl chloride |
rSCl |
2.076 |
2.299 |
0.223 |
SO2Cl2 |
Sulfuryl chloride |
rSO |
1.443 |
1.600 |
0.157 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.220 |
0.139 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.280 |
0.116 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.809 |
0.215 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.255 |
0.198 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
2.123 |
0.192 |
SiHCl3 |
Trichlorosilane |
rSiCl |
2.020 |
2.155 |
0.135 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.894 |
0.140 |
Cl3PO |
Phosphoryl chloride |
rPCl |
1.989 |
2.185 |
0.196 |
Cl3PO |
Phosphoryl chloride |
rPO |
1.455 |
1.577 |
0.122 |
SiCl4 |
Silane, tetrachloro- |
rSiCl |
2.019 |
2.147 |
0.128 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.124 |
2.314 |
0.190 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.020 |
2.207 |
0.187 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.714 |
0.244 |
S8 |
Octasulfur |
rSS |
2.059 |
2.230 |
0.171 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.206 |
0.194 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.652 |
0.125 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.718 |
0.113 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.406 |
0.136 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.284 |
-0.166 |
PO2 |
Phosphorus dioxide |
rPO |
1.467 |
1.605 |
0.138 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.091 |
0.115 |
P4 |
Phosphorus tetramer |
rPP |
2.210 |
2.376 |
0.166 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.551 |
0.116 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.025 |
-0.195 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.782 |
0.171 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.021 |
0.121 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.907 |
0.203 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.701 |
0.381 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.090 |
0.173 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.358 |
0.112 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.969 |
0.129 |
P2H4 |
Diphosphine |
rPP |
2.219 |
2.343 |
0.124 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.241 |
0.184 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.785 |
0.103 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.668 |
0.105 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.188 |
0.138 |
F3PO |
Phosphoryl fluoride |
rFP |
1.524 |
1.670 |
0.146 |
F3PO |
Phosphoryl fluoride |
rPO |
1.436 |
1.555 |
0.119 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.704 |
0.110 |
SiCl2 |
Dichlorosilylene |
rSiCl |
2.076 |
2.224 |
0.148 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.350 |
0.113 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.279 |
0.149 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.820 |
0.170 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
2.116 |
0.226 |
FSSF |
Difluorodisulfane |
rFS |
1.635 |
1.770 |
0.135 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.740 |
0.201 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.580 |
0.171 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.756 |
0.160 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
2.032 |
0.157 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.280 |
0.250 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.741 |
0.165 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.735 |
0.148 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.686 |
0.110 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.112 |
0.145 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.630 |
0.149 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.631 |
0.131 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.552 |
0.128 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.395 |
0.355 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.234 |
0.891 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.234 |
0.181 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.234 |
0.180 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.314 |
0.178 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.714 |
0.134 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.231 |
0.164 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.224 |
0.163 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.913 |
0.148 |
PO- |
phosphorus monoxide anion |
rOP |
1.540 |
1.679 |
0.139 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.591 |
0.115 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.169 |
0.167 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.309 |
0.152 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.341 |
0.132 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.218 |
0.122 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.684 |
0.119 |
MgCl |
magnesium monochloride |
rMgCl |
2.199 |
2.303 |
0.104 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.749 |
0.153 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.169 |
0.194 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.812 |
0.163 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.682 |
0.245 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.856 |
0.138 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.747 |
0.112 |
PF+ |
phosphorus monofluoride cation |
rFP |
1.500 |
1.652 |
0.151 |
PF |
phosphorus monofluoride |
rFP |
1.593 |
1.723 |
0.131 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.734 |
0.134 |
PCl |
phosphorus chloride |
rPCl |
2.018 |
2.196 |
0.178 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.824 |
0.181 |
FSN |
Thiazyl fluoride |
rNS |
1.448 |
1.548 |
0.100 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.718 |
0.563 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.047 |
0.149 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.613 |
0.295 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.300 |
-0.100 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.071 |
0.187 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.627 |
0.170 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.254 |
0.195 |
OPCl |
Phosphorus oxychloride |
rPO |
1.462 |
1.572 |
0.110 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.402 |
0.107 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.045 |
0.156 |
S2+ |
sulfur diatomic cation |
rSS |
1.825 |
1.964 |
0.139 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.807 |
0.165 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.010 |
0.105 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.672 |
-0.219 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.847 |
0.244 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.638 |
0.233 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.885 |
0.172 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.552 |
-0.149 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.291 |
0.220 |
ClS2 |
Sulfur chloride |
rSS |
1.906 |
2.063 |
0.157 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.809 |
0.147 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.199 |
0.205 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.743 |
0.137 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.483 |
0.182 |
188 molecules.