Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.647 |
0.216 |
CH2BrCl |
Methane, bromochloro- |
rCCl |
1.755 |
1.859 |
0.104 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCCl |
1.798 |
1.910 |
0.112 |
SiCl3CH3 |
methyltrichlorosilane |
rSiCl |
2.026 |
2.177 |
0.151 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.441 |
0.366 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.278 |
0.975 |
C2H4S |
Thiirane |
rCS |
1.815 |
1.926 |
0.111 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.096 |
-0.434 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.445 |
0.346 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.831 |
0.157 |
CH3SSCH3 |
Disulfide, dimethyl |
rSS |
2.038 |
2.247 |
0.209 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.893 |
0.114 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.101 |
0.279 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.694 |
0.104 |
CCl2 |
dichloromethylene |
rCCl |
1.711 |
1.851 |
0.140 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.877 |
0.163 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
1.847 |
0.151 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.701 |
0.140 |
SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.580 |
0.175 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.704 |
0.174 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.220 |
3.135 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.459 |
2.372 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.281 |
0.805 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.823 |
0.736 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.778 |
0.680 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.768 |
0.670 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.533 |
0.463 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.089 |
-0.426 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.536 |
0.236 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.764 |
0.557 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.878 |
0.118 |
CBr |
Carbon monobromide |
rCBr |
1.821 |
1.965 |
0.144 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.191 |
0.158 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.262 |
0.224 |
CH2Cl |
chloromethyl radical |
rCCl |
1.691 |
1.800 |
0.109 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.590 |
0.158 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.594 |
0.176 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.861 |
0.195 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.131 |
0.110 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.746 |
0.342 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.749 |
0.335 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.807 |
0.166 |
KH |
Potassium hydride |
rKH |
2.243 |
2.396 |
0.153 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.321 |
0.245 |
SOCl2 |
thionyl chloride |
rSO |
1.443 |
1.577 |
0.134 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.497 |
0.216 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
2.980 |
0.159 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
2.153 |
0.262 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.239 |
0.251 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.733 |
0.148 |
F2SO |
Thionyl Fluoride |
rOS |
1.413 |
1.559 |
0.146 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.701 |
0.156 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.760 |
0.114 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.304 |
0.139 |
BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.822 |
0.101 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.821 |
0.132 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.783 |
0.167 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.376 |
0.155 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.773 |
0.145 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.752 |
0.155 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.841 |
0.144 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.839 |
0.142 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.314 |
0.150 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.839 |
0.245 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.887 |
0.133 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.712 |
0.242 |
GeCl2 |
Germanium dichloride |
rClGe |
2.186 |
2.298 |
0.112 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.243 |
0.230 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.643 |
0.117 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.713 |
0.109 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.471 |
0.201 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.340 |
-0.110 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.203 |
0.125 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.908 |
-0.192 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.289 |
0.123 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.583 |
0.148 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.096 |
-0.123 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.783 |
0.172 |
PS |
phosphorus sulfide |
rPS |
1.900 |
2.039 |
0.139 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.840 |
0.136 |
LiS |
Lithium monosulfide |
rLiS |
2.150 |
2.262 |
0.113 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
2.034 |
0.105 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.445 |
0.687 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.618 |
0.298 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.100 |
0.183 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.378 |
0.132 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.281 |
0.225 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
2.329 |
0.119 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.215 |
0.164 |
HOBr |
Hypobromous acid |
rBrO |
1.834 |
1.939 |
0.105 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.703 |
0.109 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
2.379 |
0.142 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.311 |
0.180 |
ClF5 |
chlorinepentafluoride |
rFCl |
1.650 |
1.796 |
0.146 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
2.171 |
0.281 |
FSSF |
Difluorodisulfane |
rFS |
1.635 |
1.749 |
0.114 |
SOF4 |
Sulfur tetrafluoride oxide |
rSO |
1.409 |
1.584 |
0.175 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.705 |
0.166 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.726 |
0.130 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
2.020 |
0.145 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.257 |
0.227 |
SF5Cl |
sulfur chloropentafluoride |
rFS |
1.576 |
1.715 |
0.139 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.728 |
0.140 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.682 |
0.106 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.646 |
0.146 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.615 |
0.134 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.558 |
0.134 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.417 |
0.377 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.265 |
0.921 |
HSSSH |
trisulfane |
rSS |
2.053 |
2.265 |
0.212 |
HSSSH |
trisulfane |
rSS |
2.054 |
2.265 |
0.211 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.365 |
0.229 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.860 |
0.101 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.705 |
0.126 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.261 |
0.194 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.260 |
0.198 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.818 |
0.163 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.904 |
0.139 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.613 |
2.153 |
PO- |
phosphorus monoxide anion |
rOP |
1.540 |
1.674 |
0.134 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.588 |
0.112 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.202 |
0.200 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
2.343 |
0.186 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.377 |
0.168 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
2.234 |
0.138 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.672 |
0.107 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.713 |
0.117 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.174 |
0.199 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.821 |
0.103 |
PF+ |
phosphorus monofluoride cation |
rFP |
1.500 |
1.645 |
0.145 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.735 |
0.135 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.325 |
0.124 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.798 |
0.155 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
2.083 |
0.146 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.087 |
0.189 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.289 |
0.134 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.704 |
0.386 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.066 |
0.182 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.620 |
0.164 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.273 |
0.214 |
OPCl |
Phosphorus oxychloride |
rPO |
1.462 |
1.567 |
0.105 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.430 |
0.135 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.070 |
0.181 |
S2+ |
sulfur diatomic cation |
rSS |
1.825 |
1.988 |
0.163 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.908 |
0.122 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.792 |
0.150 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.199 |
0.294 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
5.714 |
1.823 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.690 |
0.285 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.769 |
0.166 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.836 |
0.123 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.344 |
0.129 |
HOSH |
hydrogen thioperoxide |
rSO |
1.662 |
1.811 |
0.150 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.226 |
0.232 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.741 |
0.135 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.490 |
0.189 |
156 molecules.