Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3SOCH3 |
Dimethyl sulfoxide |
rSO |
1.485 |
1.674 |
0.189 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.634 |
0.203 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.902 |
0.104 |
SiCl3CH3 |
methyltrichlorosilane |
rSiCl |
2.026 |
2.157 |
0.131 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
rCCl |
1.781 |
1.905 |
0.124 |
C3H5Cl3 |
Propane, 1,2,3-trichloro- |
rCCl |
1.790 |
1.900 |
0.110 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.426 |
0.351 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.261 |
0.957 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
rCCl |
1.803 |
1.926 |
0.123 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.095 |
-0.435 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.436 |
0.337 |
CH2CHCHClCH3 |
1-Butene, 3-chloro- |
rCCl |
1.813 |
1.917 |
0.104 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.829 |
0.155 |
CH3SSCH3 |
Disulfide, dimethyl |
rSS |
2.038 |
2.220 |
0.182 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.888 |
0.109 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.117 |
0.295 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.698 |
0.108 |
CCl2 |
dichloromethylene |
rCCl |
1.711 |
1.835 |
0.124 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.863 |
0.149 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.819 |
0.123 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.720 |
0.159 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.734 |
0.204 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.580 |
0.175 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.215 |
3.130 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.429 |
2.342 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.270 |
0.794 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.822 |
0.735 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.775 |
0.677 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.759 |
0.661 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.522 |
0.452 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.091 |
-0.424 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.520 |
0.220 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.787 |
0.580 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.866 |
0.106 |
CCl |
carbon monochloride |
rCCl |
1.649 |
1.786 |
0.137 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.924 |
0.103 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.164 |
0.131 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.227 |
0.189 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.599 |
0.167 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.603 |
0.185 |
AlCl3 |
Aluminum trichloride |
rAlCl |
2.060 |
2.161 |
0.101 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.921 |
0.280 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.684 |
0.280 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.674 |
0.260 |
ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.669 |
0.269 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.867 |
0.269 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.666 |
0.132 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
1.684 |
0.107 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.770 |
0.196 |
H2SO4 |
Sulfuric acid |
rSO |
1.422 |
1.598 |
0.176 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.299 |
0.223 |
SOCl2 |
thionyl chloride |
rSO |
1.443 |
1.587 |
0.144 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
2.212 |
0.169 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.438 |
0.157 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.096 |
0.205 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.177 |
0.190 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.755 |
0.170 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.567 |
0.154 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.695 |
0.134 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.720 |
0.175 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.773 |
0.127 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.279 |
0.114 |
BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.843 |
0.122 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.848 |
0.159 |
BrF5 |
bromine pentafluoride |
rFBr |
1.774 |
1.877 |
0.103 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.748 |
0.132 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.343 |
0.122 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.753 |
0.124 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.770 |
0.174 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.849 |
0.152 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.817 |
0.119 |
Cl2O |
Dichlorine monoxide |
rClO |
1.696 |
1.821 |
0.125 |
SO2Cl2 |
Sulfuryl chloride |
rSCl |
2.076 |
2.281 |
0.205 |
SO2Cl2 |
Sulfuryl chloride |
rSO |
1.443 |
1.595 |
0.152 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.208 |
0.128 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.275 |
0.111 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.804 |
0.210 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
2.124 |
0.193 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.242 |
0.185 |
SiHCl3 |
Trichlorosilane |
rSiCl |
2.020 |
2.150 |
0.130 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.882 |
0.129 |
Cl3PO |
Phosphoryl chloride |
rPCl |
1.989 |
2.175 |
0.186 |
Cl3PO |
Phosphoryl chloride |
rPO |
1.455 |
1.574 |
0.119 |
SiCl4 |
Silane, tetrachloro- |
rSiCl |
2.019 |
2.141 |
0.122 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.124 |
2.305 |
0.181 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.020 |
2.197 |
0.177 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.707 |
0.237 |
S8 |
Octasulfur |
rSS |
2.059 |
2.222 |
0.163 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.198 |
0.186 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.648 |
0.121 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.714 |
0.109 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.404 |
0.134 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.281 |
-0.169 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.086 |
0.110 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.841 |
-0.259 |
P4 |
Phosphorus tetramer |
rPP |
2.210 |
2.369 |
0.159 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.544 |
0.109 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.028 |
-0.192 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.778 |
0.168 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.015 |
0.115 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.882 |
0.178 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.939 |
-0.112 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.676 |
0.356 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.088 |
0.330 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.082 |
0.165 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.952 |
0.112 |
P2H4 |
Diphosphine |
rPP |
2.219 |
2.333 |
0.114 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.233 |
0.176 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.664 |
0.101 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.183 |
0.133 |
F3PO |
Phosphoryl fluoride |
rFP |
1.524 |
1.664 |
0.140 |
F3PO |
Phosphoryl fluoride |
rPO |
1.436 |
1.551 |
0.115 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.701 |
0.106 |
SiCl2 |
Dichlorosilylene |
rSiCl |
2.076 |
2.218 |
0.142 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.344 |
0.107 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.275 |
0.145 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.810 |
0.160 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
2.113 |
0.223 |
FSSF |
Difluorodisulfane |
rFS |
1.635 |
1.761 |
0.126 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.731 |
0.192 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.577 |
0.168 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.747 |
0.151 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
2.017 |
0.142 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.264 |
0.234 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.733 |
0.157 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.729 |
0.141 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.682 |
0.107 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.105 |
0.138 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.624 |
0.143 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.625 |
0.125 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.546 |
0.122 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.388 |
0.348 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.226 |
0.883 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.226 |
0.173 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.226 |
0.172 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.306 |
0.170 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.708 |
0.129 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.226 |
0.159 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.220 |
0.158 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.910 |
0.145 |
PO- |
phosphorus monoxide anion |
rOP |
1.540 |
1.673 |
0.133 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.586 |
0.110 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.166 |
0.163 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.300 |
0.143 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.337 |
0.128 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.213 |
0.117 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.679 |
0.114 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.746 |
0.150 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.163 |
0.188 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.677 |
0.240 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.852 |
0.135 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.741 |
0.106 |
PF+ |
phosphorus monofluoride cation |
rFP |
1.500 |
1.647 |
0.147 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.728 |
0.129 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.812 |
0.169 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.522 |
0.367 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.043 |
0.145 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.609 |
0.291 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.298 |
-0.102 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.062 |
0.177 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.621 |
0.164 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.244 |
0.186 |
OPCl |
Phosphorus oxychloride |
rPO |
1.462 |
1.567 |
0.105 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.398 |
0.103 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.039 |
0.150 |
S2+ |
sulfur diatomic cation |
rSS |
1.825 |
1.956 |
0.131 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.798 |
0.157 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.012 |
0.107 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.659 |
-0.231 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.635 |
0.230 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.830 |
0.227 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.871 |
0.158 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.801 |
0.140 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.190 |
0.196 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.737 |
0.131 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.474 |
0.173 |
176 molecules.