Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
unc. |
Calculated |
Difference |
atom1 |
atom2 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
|
2.406 |
-0.029 |
1 |
2 |
HOBr |
Hypobromous acid |
rBrO |
1.834 |
|
1.810 |
-0.024 |
2 |
3 |
AsH |
Arsenic monohydride |
rAsH |
1.535 |
±0.001 |
1.511 |
-0.024 |
1 |
2 |
LiOH |
lithium hydroxide |
rOH |
0.969 |
|
0.946 |
-0.023 |
1 |
3 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
|
1.390 |
-0.022 |
1 |
2 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
±0.001 |
1.575 |
-0.021 |
1 |
2 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
±0.001 |
1.587 |
-0.020 |
1 |
2 |
HSe |
Selenium monohydride |
rSeH |
1.475 |
±0.010 |
1.456 |
-0.019 |
1 |
2 |
GeH |
germylidene |
rGeH |
1.588 |
|
1.570 |
-0.018 |
1 |
2 |
HF+ |
hydrogen fluoride cation |
rHF |
1.014 |
|
0.998 |
-0.016 |
1 |
2 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
±0.000 |
1.305 |
-0.016 |
1 |
2 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
±0.001 |
1.624 |
-0.016 |
1 |
2 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
|
0.775 |
-0.015 |
1 |
2 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
±0.000 |
1.744 |
-0.015 |
1 |
2 |
NSe |
Nitrogen monoselenide |
rN=Se |
1.652 |
|
1.637 |
-0.014 |
1 |
2 |
Se2 |
Selenium diatomic |
rSe=Se |
2.166 |
±0.001 |
2.152 |
-0.014 |
1 |
2 |
H2CSe |
Selenoformaldehyde |
rC=Se |
1.753 |
|
1.739 |
-0.014 |
1 |
2 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
±0.003 |
2.143 |
-0.014 |
1 |
2 |
OCSe |
Carbonyl selenide |
rC=O |
1.159 |
|
1.145 |
-0.013 |
1 |
2 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
±0.001 |
1.684 |
-0.013 |
1 |
3 |
C2H |
Ethynyl radical |
rC#C |
1.217 |
|
1.203 |
-0.013 |
1 |
2 |
HCCl |
Chloromethylene |
rCH |
1.119 |
±0.036 |
1.106 |
-0.013 |
1 |
3 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
|
1.341 |
-0.013 |
1 |
2 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
|
1.612 |
-0.012 |
1 |
2 |
HOCl |
hypochlorous acid |
rOH |
0.973 |
±0.002 |
0.961 |
-0.012 |
1 |
2 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
±0.000 |
1.280 |
-0.012 |
1 |
2 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
|
1.733 |
-0.012 |
1 |
2 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
±0.002 |
2.066 |
-0.012 |
1 |
2 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
|
1.105 |
-0.011 |
1 |
2 |
CH2Br2 |
dibromomethane |
rCBr |
1.925 |
±0.002 |
1.914 |
-0.011 |
1 |
4 |
HS+ |
sulfur monohydride cation |
rSH |
1.374 |
|
1.363 |
-0.011 |
1 |
2 |
O2 |
Oxygen diatomic |
rO=O |
1.208 |
|
1.197 |
-0.011 |
1 |
2 |
AsF |
Arsenic monofluoride |
rFAs |
1.736 |
±0.001 |
1.725 |
-0.011 |
1 |
2 |
NO |
Nitric oxide |
rN=O |
1.154 |
±0.000 |
1.143 |
-0.010 |
1 |
2 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
|
1.320 |
-0.010 |
1 |
2 |
GaF |
Gallium monofluoride |
rFGa |
1.774 |
±0.000 |
1.764 |
-0.010 |
1 |
2 |
CSe |
Carbon monoselenide |
rC=Se |
1.676 |
±0.000 |
1.666 |
-0.010 |
1 |
2 |
N3 |
azide radical |
rNN |
1.181 |
|
1.171 |
-0.010 |
1 |
2 |
CH3Br |
methyl bromide |
rCBr |
1.934 |
±0.000 |
1.925 |
-0.009 |
1 |
2 |
CH2PH |
Phosphaethene |
rCH |
1.090 |
±0.015 |
1.081 |
-0.009 |
1 |
3 |
PS |
phosphorus sulfide |
rP=S |
1.900 |
|
1.891 |
-0.009 |
1 |
2 |
NO+ |
nitric oxide cation |
rN=O |
1.066 |
|
1.057 |
-0.009 |
1 |
2 |
CH2 |
Methylene |
rCH |
1.085 |
|
1.076 |
-0.009 |
1 |
2 |
NH4+ |
ammonium cation |
rHN |
1.029 |
±0.000 |
1.020 |
-0.009 |
1 |
2 |
CN |
Cyano radical |
rC#N |
1.172 |
|
1.163 |
-0.009 |
1 |
2 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
±0.000 |
1.657 |
-0.008 |
1 |
2 |
H2CSe |
Selenoformaldehyde |
rHC |
1.090 |
|
1.082 |
-0.008 |
1 |
3 |
H2Se |
Hydrogen selenide |
rSeH |
1.460 |
|
1.452 |
-0.008 |
1 |
2 |
HBr+ |
hydrogen bromide cation |
rHBr |
1.448 |
|
1.440 |
-0.008 |
1 |
2 |
HSiCl |
Chlorosilylene |
rSiH |
1.525 |
±0.005 |
1.517 |
-0.008 |
1 |
3 |
CH2PH |
Phosphaethene |
rCH |
1.090 |
±0.015 |
1.082 |
-0.008 |
1 |
4 |
GeH3F |
monofluorogermane |
rGeF |
1.731 |
±0.000 |
1.723 |
-0.008 |
1 |
2 |
GeS |
Germanium monosulfide |
rS=Ge |
2.012 |
±0.000 |
2.005 |
-0.007 |
1 |
2 |
BeO |
beryllium oxide |
rBe=O |
1.331 |
|
1.324 |
-0.007 |
1 |
2 |
CH2CO |
Ketene |
rCH |
1.083 |
|
1.075 |
-0.007 |
1 |
4 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
|
1.711 |
-0.007 |
1 |
2 |
BN |
boron nitride |
rB=N |
1.325 |
|
1.318 |
-0.007 |
1 |
2 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
|
1.715 |
-0.007 |
1 |
2 |
KrH+ |
Protonated Krypton |
rHKr |
1.421 |
±0.000 |
1.414 |
-0.007 |
1 |
2 |
CO+ |
carbon monoxide cation |
rC=O |
1.115 |
±0.000 |
1.109 |
-0.007 |
1 |
2 |
CF |
Fluoromethylidyne |
rCF |
1.276 |
|
1.270 |
-0.007 |
1 |
2 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
|
2.275 |
-0.006 |
1 |
2 |
HBr |
hydrogen bromide |
rHBr |
1.414 |
±0.000 |
1.409 |
-0.006 |
1 |
2 |
SCSe |
Carbon sulfide selenide |
rC=Se |
1.695 |
±0.002 |
1.689 |
-0.006 |
1 |
3 |
SCSe |
Carbon sulfide selenide |
rC=S |
1.553 |
±0.002 |
1.547 |
-0.006 |
1 |
2 |
CH2CO |
Ketene |
rC=O |
1.162 |
|
1.156 |
-0.006 |
2 |
3 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
±0.000 |
1.492 |
-0.005 |
1 |
2 |
PN |
Phosphorus mononitride |
rP#N |
1.491 |
|
1.486 |
-0.005 |
1 |
2 |
NH2SH |
Thiohydroxylamine |
rSH |
1.344 |
±0.029 |
1.339 |
-0.005 |
2 |
3 |
SO+ |
sulfur monoxide cation |
rO=S |
1.424 |
|
1.420 |
-0.004 |
1 |
2 |
N2 |
Nitrogen diatomic |
rN#N |
1.098 |
|
1.093 |
-0.004 |
1 |
2 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
±0.000 |
1.624 |
-0.004 |
1 |
2 |
SSO |
Disulfur monoxide |
rS=O |
1.456 |
|
1.452 |
-0.004 |
1 |
2 |
P2 |
Phosphorus diatomic |
rP#P |
1.893 |
|
1.889 |
-0.004 |
1 |
2 |
HNCNH |
diiminomethane |
rC=N |
1.224 |
±0.001 |
1.220 |
-0.004 |
1 |
2 |
CH2Cl2 |
Methylene chloride |
rCH |
1.085 |
±0.002 |
1.081 |
-0.004 |
1 |
2 |
GeH3F |
monofluorogermane |
rGeH |
1.515 |
±0.000 |
1.511 |
-0.004 |
1 |
3 |
OPCl |
Phosphorus oxychloride |
rP=O |
1.462 |
±0.011 |
1.458 |
-0.004 |
1 |
2 |
CO |
Carbon monoxide |
rC#O |
1.128 |
±0.000 |
1.125 |
-0.004 |
1 |
2 |
H2CS |
Thioformaldehyde |
rC=S |
1.611 |
|
1.608 |
-0.003 |
1 |
2 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
|
1.596 |
-0.003 |
1 |
2 |
CN- |
cyanide anion |
rC#N |
1.177 |
±0.004 |
1.174 |
-0.003 |
1 |
2 |
BO |
boron monoxide |
rB=O |
1.205 |
|
1.201 |
-0.003 |
1 |
2 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
±0.003 |
1.693 |
-0.003 |
1 |
2 |
HO2 |
Hydroperoxy radical |
rOH |
0.971 |
|
0.968 |
-0.003 |
1 |
3 |
OH- |
hydroxide anion |
rOH |
0.964 |
|
0.961 |
-0.003 |
1 |
2 |
SSO |
Disulfur monoxide |
rS=S |
1.884 |
|
1.882 |
-0.003 |
2 |
3 |
C2H2 |
Acetylene |
rC#C |
1.203 |
|
1.200 |
-0.002 |
1 |
2 |
BF |
Boron monofluoride |
rBF |
1.267 |
±0.000 |
1.265 |
-0.002 |
1 |
2 |
GaAs |
Gallium arsenide |
rGa#As |
2.530 |
±0.020 |
2.528 |
-0.002 |
1 |
2 |
PO |
Phosphorus monoxide |
rP=O |
1.476 |
|
1.474 |
-0.002 |
1 |
2 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
±0.000 |
2.134 |
-0.002 |
1 |
2 |
HF |
Hydrogen fluoride |
rHF |
0.917 |
±0.000 |
0.915 |
-0.002 |
1 |
2 |
H2O |
Water |
rOH |
0.958 |
±0.000 |
0.956 |
-0.002 |
1 |
2 |
OH |
Hydroxyl radical |
rOH |
0.970 |
|
0.968 |
-0.002 |
1 |
2 |
SO |
Sulfur monoxide |
rS=O |
1.481 |
|
1.480 |
-0.002 |
1 |
2 |
SiH3Cl |
chlorosilane |
rSiH |
1.475 |
|
1.473 |
-0.002 |
1 |
3 |
SiH3F |
monofluorosilane |
rSiH |
1.476 |
|
1.475 |
-0.001 |
1 |
3 |
CH |
Methylidyne |
rCH |
1.120 |
|
1.119 |
-0.001 |
1 |
2 |
C2H2 |
Acetylene |
rCH |
1.063 |
|
1.062 |
-0.001 |
1 |
3 |
BH3 |
boron trihydride |
rBH |
1.190 |
|
1.189 |
-0.001 |
1 |
2 |
SiH4 |
Silane |
rSiH |
1.480 |
±0.000 |
1.479 |
-0.001 |
1 |
2 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
±0.000 |
2.352 |
-0.001 |
1 |
2 |
NO- |
nitric oxide anion |
rN=O |
1.258 |
±0.010 |
1.257 |
-0.001 |
1 |
2 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
±0.002 |
1.766 |
-0.001 |
1 |
4 |
HOBr |
Hypobromous acid |
rOH |
0.961 |
|
0.961 |
0.000 |
1 |
2 |
CH2F2 |
Methane, difluoro- |
rCF |
1.351 |
±0.001 |
1.350 |
0.000 |
1 |
4 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
|
1.579 |
0.000 |
1 |
2 |
C2 |
Carbon diatomic |
rC=C |
1.243 |
|
1.242 |
0.000 |
1 |
2 |
CH4 |
Methane |
rCH |
1.087 |
±0.001 |
1.087 |
0.000 |
1 |
2 |
OCSe |
Carbonyl selenide |
rC=Se |
1.709 |
|
1.709 |
0.000 |
1 |
3 |
BH |
Boron monohydride |
rBH |
1.232 |
|
1.232 |
0.000 |
1 |
2 |
CH3Br |
methyl bromide |
rCH |
1.082 |
±0.001 |
1.082 |
0.000 |
1 |
3 |
HCl+ |
hydrogen chloride cation |
rHCl |
1.315 |
|
1.315 |
0.000 |
1 |
2 |
H2 |
Hydrogen diatomic |
rHH |
0.741 |
|
0.742 |
0.000 |
1 |
2 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
±0.001 |
1.081 |
0.001 |
1 |
2 |
HS |
Mercapto radical |
rSH |
1.341 |
|
1.342 |
0.001 |
1 |
2 |
HS- |
mercapto anion |
rSH |
1.343 |
|
1.344 |
0.001 |
1 |
2 |
PH |
phosphorus monohydride |
rPH |
1.422 |
|
1.423 |
0.001 |
1 |
2 |
HCl |
Hydrogen chloride |
rHCl |
1.275 |
±0.000 |
1.275 |
0.001 |
1 |
2 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
|
1.892 |
0.001 |
1 |
2 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
±0.000 |
1.930 |
0.001 |
1 |
2 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
±0.000 |
2.165 |
0.001 |
1 |
2 |
S2 |
Sulfur diatomic |
rS=S |
1.889 |
|
1.891 |
0.002 |
1 |
2 |
SiH+ |
silicon monohydride cation |
rSiH |
1.504 |
|
1.506 |
0.002 |
1 |
2 |
SiH |
Silylidyne |
rSiH |
1.520 |
|
1.522 |
0.002 |
1 |
2 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
|
1.607 |
0.002 |
1 |
2 |
CH2F2 |
Methane, difluoro- |
rCH |
1.084 |
±0.003 |
1.087 |
0.003 |
1 |
2 |
BeH |
beryllium monohydride |
rBeH |
1.343 |
|
1.346 |
0.003 |
1 |
2 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
|
1.598 |
0.003 |
1 |
2 |
SiH3+ |
Silyl cation |
rSiH |
1.460 |
±0.010 |
1.464 |
0.004 |
1 |
2 |
BeH2 |
beryllium dihydride |
rBeH |
1.326 |
±0.000 |
1.331 |
0.004 |
1 |
2 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
±0.004 |
2.063 |
0.005 |
1 |
3 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
±0.000 |
2.101 |
0.005 |
1 |
2 |
SiH2F2 |
difluorosilane |
rSiH |
1.462 |
|
1.467 |
0.005 |
1 |
4 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
±0.000 |
1.596 |
0.006 |
1 |
2 |
AlNC |
Aluminum isocyanide |
rAlN |
1.855 |
±0.005 |
1.861 |
0.006 |
1 |
2 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
±0.001 |
2.019 |
0.006 |
1 |
2 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
|
1.995 |
0.007 |
1 |
2 |
B2 |
Boron diatomic |
rBB |
1.590 |
|
1.598 |
0.008 |
1 |
2 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
|
2.059 |
0.008 |
1 |
2 |
LiNH2 |
lithium amide |
rLiN |
1.736 |
±0.003 |
1.745 |
0.009 |
1 |
2 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
±0.000 |
1.620 |
0.009 |
1 |
2 |
AlF |
Aluminum monofluoride |
rAlF |
1.654 |
±0.000 |
1.664 |
0.009 |
1 |
2 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
±0.000 |
2.071 |
0.009 |
1 |
2 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
|
1.592 |
0.010 |
1 |
2 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
|
1.985 |
0.010 |
1 |
2 |
LiO |
lithium oxide |
rLiO |
1.688 |
|
1.700 |
0.012 |
1 |
2 |
MgH |
magnesium monohydride |
rMgH |
1.730 |
|
1.742 |
0.012 |
1 |
2 |
LiF |
lithium fluoride |
rLiF |
1.564 |
±0.000 |
1.577 |
0.013 |
1 |
2 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
±0.000 |
1.608 |
0.013 |
1 |
2 |
AlC |
Aluminum carbide |
rC=Al |
1.955 |
|
1.969 |
0.014 |
1 |
2 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
±0.003 |
2.081 |
0.014 |
1 |
2 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
±0.000 |
2.145 |
0.015 |
1 |
2 |
ScH |
Scandium monohydride |
rScH |
1.775 |
±0.000 |
1.791 |
0.016 |
1 |
2 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
|
2.311 |
0.016 |
1 |
2 |
C2H |
Ethynyl radical |
rCH |
1.047 |
|
1.062 |
0.016 |
1 |
3 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
±0.000 |
2.189 |
0.018 |
1 |
2 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
±0.000 |
2.040 |
0.019 |
1 |
2 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
|
1.739 |
0.025 |
1 |
3 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
|
2.699 |
0.026 |
1 |
2 |
NaH |
sodium hydride |
rNaH |
1.887 |
±0.000 |
1.926 |
0.040 |
1 |
2 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
±0.000 |
2.403 |
0.042 |
1 |
2 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
|
2.950 |
0.061 |
1 |
2 |
NaF |
sodium fluoride |
rNaF |
1.926 |
±0.000 |
1.990 |
0.064 |
1 |
2 |
165 molecules.