Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.593 |
0.162 |
CH3Cl |
Methyl chloride |
rCCl |
1.785 |
1.913 |
0.127 |
CH3SH |
Methanethiol |
rCS |
1.818 |
1.920 |
0.102 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.898 |
0.143 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.924 |
0.104 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
1.884 |
0.117 |
CH3SCH3 |
Dimethyl sulfide |
rCS |
1.802 |
1.911 |
0.109 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.924 |
0.126 |
CHF2Cl |
difluorochloromethane |
rCCl |
1.747 |
1.911 |
0.164 |
CBrCl3 |
Methane, bromotrichloro- |
rCCl |
1.765 |
1.879 |
0.114 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.882 |
0.138 |
CF3Cl |
Methane, chlorotrifluoro- |
rCCl |
1.752 |
1.886 |
0.134 |
SiCl3CH3 |
methyltrichlorosilane |
rSiCl |
2.026 |
2.174 |
0.148 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCCl |
1.776 |
1.900 |
0.124 |
CF2CCl2 |
difluorodichloroethylene |
rCCl |
1.706 |
1.807 |
0.101 |
ClCOClCO |
Oxalyl chloride |
rCCl |
1.744 |
1.887 |
0.143 |
C6H4Cl2 |
1,4-dichlorobenzene |
rCCl |
1.729 |
1.842 |
0.113 |
CH2ClCHO |
chloroacetaldehyde |
rCCl |
1.782 |
1.908 |
0.126 |
C6H5Cl |
chlorobenzene |
rCCl |
1.725 |
1.847 |
0.122 |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
rCCl |
1.742 |
1.864 |
0.122 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.451 |
0.376 |
C2H2N2O |
Furazan |
rNO |
1.373 |
1.474 |
0.101 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.275 |
0.971 |
C3H6S3 |
1,3,5-Trithiane |
rCS |
1.801 |
1.902 |
0.100 |
CBrClF2 |
Methane, bromochlorodifluoro- |
rCCl |
1.736 |
1.898 |
0.163 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
2.023 |
0.108 |
C2H4S |
Thiirane |
rCS |
1.815 |
1.952 |
0.137 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
1.920 |
0.124 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
1.916 |
0.120 |
C6H4Cl2 |
1,3-dichlorobenzene |
rCCl |
1.736 |
1.842 |
0.106 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.100 |
-0.430 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.463 |
0.364 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
rCCl |
1.807 |
1.913 |
0.106 |
HCCCl |
Chloroacetylene |
rCCl |
1.637 |
1.747 |
0.110 |
CH2FCl |
fluorochloromethane |
rCCl |
1.762 |
1.918 |
0.156 |
CH2ClI |
chloroiodomethane |
rCCl |
1.774 |
1.905 |
0.131 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.846 |
0.172 |
CHFClBr |
fluorochlorobromomethane |
rCCl |
1.745 |
1.901 |
0.156 |
CH3SSCH3 |
Disulfide, dimethyl |
rSS |
2.038 |
2.307 |
0.269 |
CH3SSCH3 |
Disulfide, dimethyl |
rCS |
1.810 |
1.915 |
0.105 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.918 |
0.139 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.638 |
1.744 |
0.107 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.683 |
0.153 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.028 |
0.206 |
CCl2 |
dichloromethylene |
rCCl |
1.711 |
1.899 |
0.188 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.977 |
0.263 |
C4H6S |
Thiophene, 2,5-dihydro- |
rCS |
1.816 |
1.929 |
0.113 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.895 |
0.199 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCCl |
1.704 |
1.844 |
0.139 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.099 |
0.124 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.540 |
0.135 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.649 |
0.119 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.220 |
3.135 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.476 |
2.389 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.289 |
0.813 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.841 |
0.754 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.788 |
0.690 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.779 |
0.681 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.550 |
0.480 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.090 |
-0.425 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.554 |
0.254 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.771 |
0.565 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.917 |
0.157 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.980 |
0.159 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.190 |
0.157 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.320 |
0.282 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.829 |
0.138 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.574 |
0.142 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.564 |
0.146 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.880 |
0.213 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.121 |
0.100 |
I2 |
Iodine diatomic |
rII |
2.665 |
2.949 |
0.283 |
C2Cl2 |
dichloroacetylene |
rCCl |
1.612 |
1.741 |
0.130 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.648 |
0.244 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.645 |
0.231 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.846 |
0.205 |
NaI |
Sodium Iodide |
rNaI |
2.711 |
2.839 |
0.127 |
KH |
Potassium hydride |
rKH |
2.243 |
2.405 |
0.163 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.421 |
0.345 |
SOCl2 |
thionyl chloride |
rSO |
1.443 |
1.552 |
0.109 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.513 |
0.232 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
3.018 |
0.197 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
2.169 |
0.118 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.223 |
0.107 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.311 |
0.104 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.210 |
0.318 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.279 |
0.291 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.540 |
0.127 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.685 |
0.100 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.658 |
0.113 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.330 |
0.165 |
IBr |
Iodine monobromide |
rBrI |
2.469 |
2.716 |
0.247 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.837 |
0.221 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.445 |
0.225 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
2.326 |
0.143 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.766 |
0.138 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.779 |
0.182 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.841 |
0.144 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.848 |
0.151 |
ICl |
Iodine monochloride |
rClI |
2.321 |
2.559 |
0.238 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.307 |
0.143 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.866 |
0.273 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
2.264 |
0.333 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.311 |
0.254 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.934 |
0.181 |
SbCl3 |
Antimony Trichloride |
rSbCl |
2.333 |
2.478 |
0.145 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.712 |
0.242 |
GeCl2 |
Germanium dichloride |
rClGe |
2.186 |
2.296 |
0.110 |
S8 |
Octasulfur |
rSS |
2.059 |
2.313 |
0.254 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.296 |
0.283 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.477 |
0.207 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.643 |
0.146 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.694 |
0.105 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.214 |
0.136 |
PO2 |
Phosphorus dioxide |
rPO |
1.467 |
1.568 |
0.102 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.079 |
0.103 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.000 |
-0.100 |
P2 |
Phosphorus diatomic |
rPP |
1.893 |
2.006 |
0.113 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.346 |
0.180 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.652 |
0.217 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.803 |
0.192 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.105 |
0.205 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.867 |
0.162 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.991 |
0.102 |
LiS |
Lithium monosulfide |
rLiS |
2.150 |
2.252 |
0.102 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
2.031 |
0.102 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.113 |
0.355 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.597 |
0.277 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.145 |
0.228 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.334 |
0.277 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.371 |
0.161 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.217 |
0.166 |
SiI4 |
silicon tetraiodide |
rSiI |
2.432 |
2.592 |
0.160 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.419 |
0.182 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.293 |
0.163 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.796 |
0.146 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
2.289 |
0.399 |
XeF2 |
Xenon difluoride |
rFXe |
1.974 |
2.087 |
0.112 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.541 |
0.132 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.651 |
0.112 |
XeF4 |
Xenon tetrafluoride |
rFXe |
1.935 |
2.048 |
0.113 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
2.088 |
0.213 |
TiH |
Titanium monohydride |
rHTi |
1.785 |
1.897 |
0.113 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.368 |
0.338 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.694 |
0.107 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.203 |
0.236 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.647 |
0.147 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.559 |
0.135 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.600 |
0.119 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.403 |
0.363 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.322 |
0.979 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.322 |
0.269 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.322 |
0.269 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.390 |
0.254 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.263 |
0.196 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.259 |
0.197 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.772 |
0.117 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.897 |
0.132 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.835 |
0.116 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.810 |
2.350 |
PO- |
phosphorus monoxide anion |
rOP |
1.540 |
1.662 |
0.122 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.577 |
0.102 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.208 |
0.206 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.373 |
0.216 |
IO |
Iodine monoxide |
rIO |
1.868 |
1.984 |
0.116 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.411 |
0.202 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.255 |
0.160 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.718 |
0.122 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.196 |
0.221 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.700 |
0.264 |
C3H5Cl |
1-chloro-1-propene(Z) |
rCCl |
1.735 |
1.859 |
0.124 |
C3H5Cl |
1-chloro-1-propene(E) |
rCCl |
1.728 |
1.855 |
0.127 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.319 |
0.117 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
2.087 |
0.150 |
BBr |
Boron monobromide |
rBBr |
1.888 |
2.001 |
0.113 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
2.429 |
0.164 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.702 |
0.384 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.106 |
0.222 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.620 |
0.163 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.342 |
0.283 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.430 |
0.135 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.111 |
0.222 |
S2+ |
sulfur diatomic cation |
rSS |
1.825 |
2.041 |
0.216 |
As2 |
Arsenic diatomic |
rAsAs |
2.103 |
2.210 |
0.107 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.819 |
0.177 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.225 |
0.146 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.220 |
0.315 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
5.233 |
1.342 |
AlI |
Aluminum monoiodide |
rAlI |
2.537 |
2.716 |
0.179 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.622 |
0.217 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.790 |
0.187 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.841 |
0.128 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.576 |
-0.126 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.359 |
0.143 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.796 |
0.134 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.301 |
0.307 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.482 |
0.181 |
197 molecules.