Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
unc. |
Calculated |
Difference |
atom1 |
atom2 |
C2H2O2 |
Ethanedial |
rCH |
1.132 |
|
1.098 |
-0.034 |
1 |
3 |
ScH |
Scandium monohydride |
rScH |
1.775 |
±0.000 |
1.744 |
-0.032 |
1 |
2 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
±0.000 |
2.238 |
-0.027 |
1 |
2 |
CH3CH2CH2CH3 |
Butane |
rCH |
1.117 |
|
1.095 |
-0.022 |
1 |
5 |
BeH |
beryllium monohydride |
rBeH |
1.343 |
|
1.321 |
-0.022 |
1 |
2 |
AsH |
Arsenic monohydride |
rAsH |
1.535 |
±0.001 |
1.514 |
-0.021 |
1 |
2 |
LiOH |
lithium hydroxide |
rOH |
0.969 |
|
0.948 |
-0.021 |
1 |
3 |
HSe |
Selenium monohydride |
rSeH |
1.475 |
±0.010 |
1.457 |
-0.018 |
1 |
2 |
GaAs |
Gallium arsenide |
rGa#As |
2.530 |
±0.020 |
2.513 |
-0.017 |
1 |
2 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
±0.000 |
1.305 |
-0.016 |
1 |
2 |
B2H6 |
Diborane |
rBH |
1.200 |
|
1.184 |
-0.016 |
1 |
5 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
|
2.420 |
-0.015 |
1 |
2 |
GeH |
germylidene |
rGeH |
1.588 |
|
1.573 |
-0.015 |
1 |
2 |
CH2NH |
Methanimine |
rCH |
1.103 |
|
1.089 |
-0.014 |
1 |
3 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
|
0.776 |
-0.014 |
1 |
2 |
KrH+ |
Protonated Krypton |
rHKr |
1.421 |
±0.000 |
1.408 |
-0.013 |
1 |
2 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
±0.000 |
1.279 |
-0.013 |
1 |
2 |
C5H6 |
Propellane |
rCC |
1.596 |
±0.005 |
1.584 |
-0.012 |
2 |
5 |
HF+ |
hydrogen fluoride cation |
rHF |
1.014 |
|
1.002 |
-0.012 |
1 |
2 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
±0.000 |
2.341 |
-0.012 |
1 |
2 |
C2H2O2 |
Ethanedial |
rCC |
1.526 |
|
1.514 |
-0.012 |
1 |
2 |
SiH2Cl2 |
dichlorosilane |
rSiH |
1.480 |
±0.015 |
1.468 |
-0.012 |
1 |
2 |
HBr+ |
hydrogen bromide cation |
rHBr |
1.448 |
|
1.437 |
-0.011 |
1 |
2 |
B2H6 |
Diborane |
rBH |
1.320 |
|
1.309 |
-0.011 |
1 |
3 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
|
2.878 |
-0.011 |
1 |
2 |
CH2 |
Methylene |
rCH |
1.085 |
|
1.074 |
-0.011 |
1 |
2 |
CH3CHO |
Acetaldehyde |
rCH |
1.114 |
|
1.103 |
-0.011 |
1 |
4 |
HS+ |
sulfur monohydride cation |
rSH |
1.374 |
|
1.364 |
-0.010 |
1 |
2 |
AsH3 |
Arsine |
rAsH |
1.511 |
±0.000 |
1.500 |
-0.010 |
1 |
2 |
H2CSe |
Selenoformaldehyde |
rHC |
1.090 |
|
1.080 |
-0.010 |
1 |
3 |
C5H6 |
Propellane |
rCC |
1.525 |
±0.002 |
1.515 |
-0.010 |
1 |
2 |
CH |
Methylidyne |
rCH |
1.120 |
|
1.110 |
-0.010 |
1 |
2 |
BH |
Boron monohydride |
rBH |
1.232 |
|
1.223 |
-0.009 |
1 |
2 |
CH3CH2CH2CH3 |
Butane |
rCC |
1.531 |
|
1.522 |
-0.009 |
1 |
2 |
HOCl |
hypochlorous acid |
rOH |
0.973 |
±0.002 |
0.965 |
-0.009 |
1 |
2 |
HBr |
hydrogen bromide |
rHBr |
1.414 |
±0.000 |
1.406 |
-0.008 |
1 |
2 |
NH3BF3 |
Amminetrifluoroboron |
rBN |
1.673 |
|
1.665 |
-0.008 |
1 |
2 |
H2Se |
Hydrogen selenide |
rSeH |
1.460 |
|
1.452 |
-0.008 |
1 |
2 |
CH2CO |
Ketene |
rCH |
1.083 |
|
1.075 |
-0.008 |
1 |
4 |
NH4+ |
ammonium cation |
rHN |
1.029 |
±0.000 |
1.022 |
-0.007 |
1 |
2 |
CH2Br2 |
dibromomethane |
rCBr |
1.925 |
±0.002 |
1.918 |
-0.007 |
1 |
4 |
C2H |
Ethynyl radical |
rC#C |
1.217 |
|
1.210 |
-0.007 |
1 |
2 |
CH3NH2 |
methyl amine |
rCN |
1.471 |
±0.003 |
1.464 |
-0.007 |
1 |
2 |
CH3CCH |
propyne |
rCH |
1.096 |
|
1.089 |
-0.007 |
1 |
5 |
CH3NH2 |
methyl amine |
rNH |
1.018 |
±0.001 |
1.012 |
-0.006 |
2 |
6 |
GeH3F |
monofluorogermane |
rGeH |
1.515 |
±0.000 |
1.508 |
-0.006 |
1 |
3 |
CHF3 |
Methane, trifluoro- |
rCH |
1.091 |
±0.014 |
1.085 |
-0.006 |
1 |
2 |
C4H6 |
Bicyclo[1.1.0]butane |
rCC |
1.497 |
|
1.491 |
-0.006 |
1 |
2 |
LiNH2 |
lithium amide |
rLiN |
1.736 |
±0.003 |
1.730 |
-0.006 |
1 |
2 |
HSiCl |
Chlorosilylene |
rSiH |
1.525 |
±0.005 |
1.519 |
-0.006 |
1 |
3 |
CH3NO |
nitrosomethane |
rCH |
1.094 |
|
1.088 |
-0.006 |
1 |
4 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
|
1.090 |
-0.005 |
1 |
4 |
CH2Cl2 |
Methylene chloride |
rCH |
1.085 |
±0.002 |
1.080 |
-0.005 |
1 |
2 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
±0.001 |
1.591 |
-0.005 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
rCH |
1.082 |
|
1.078 |
-0.004 |
1 |
4 |
NH2SH |
Thiohydroxylamine |
rSH |
1.344 |
±0.029 |
1.340 |
-0.004 |
2 |
3 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
±0.005 |
1.073 |
-0.004 |
1 |
3 |
CH3Br |
methyl bromide |
rCBr |
1.934 |
±0.000 |
1.930 |
-0.004 |
1 |
2 |
C3H4 |
cyclopropene |
rCH |
1.088 |
|
1.084 |
-0.004 |
1 |
6 |
MgH |
magnesium monohydride |
rMgH |
1.730 |
|
1.726 |
-0.003 |
1 |
2 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
±0.000 |
1.592 |
-0.003 |
1 |
2 |
C4H8 |
cyclobutane |
rCH |
1.093 |
|
1.091 |
-0.003 |
1 |
5 |
C4H8 |
cyclobutane |
rCH |
1.091 |
|
1.088 |
-0.003 |
1 |
6 |
CH3CH2SH |
ethanethiol |
rCH |
1.090 |
|
1.087 |
-0.003 |
2 |
7 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
|
1.579 |
-0.003 |
1 |
2 |
OCSe |
Carbonyl selenide |
rC=O |
1.159 |
|
1.156 |
-0.002 |
1 |
2 |
CH3NO |
nitrosomethane |
rCH |
1.092 |
|
1.090 |
-0.002 |
1 |
5 |
H2CSe |
Selenoformaldehyde |
rC=Se |
1.753 |
|
1.751 |
-0.002 |
1 |
2 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
±0.015 |
1.465 |
-0.002 |
1 |
2 |
C2H2+ |
acetylene cation |
rC=C |
1.253 |
±0.001 |
1.251 |
-0.002 |
1 |
2 |
CF |
Fluoromethylidyne |
rCF |
1.276 |
|
1.274 |
-0.002 |
1 |
2 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
±0.000 |
2.169 |
-0.002 |
1 |
2 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
|
1.090 |
-0.002 |
1 |
5 |
CH3CCH |
propyne |
rCH |
1.060 |
|
1.058 |
-0.002 |
3 |
4 |
N3 |
azide radical |
rNN |
1.181 |
|
1.180 |
-0.002 |
1 |
2 |
SiH3F |
monofluorosilane |
rSiH |
1.476 |
|
1.475 |
-0.001 |
1 |
3 |
FNO2 |
Nitryl fluoride |
rN=O |
1.180 |
±0.005 |
1.179 |
-0.001 |
1 |
3 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
±0.000 |
1.758 |
-0.001 |
1 |
2 |
HCl+ |
hydrogen chloride cation |
rHCl |
1.315 |
|
1.314 |
0.000 |
1 |
2 |
SiH3Cl |
chlorosilane |
rSiH |
1.475 |
|
1.475 |
0.000 |
1 |
3 |
C3H4 |
cyclopropene |
rCH |
1.072 |
|
1.072 |
0.000 |
2 |
4 |
NO+ |
nitric oxide cation |
rN=O |
1.066 |
|
1.066 |
0.000 |
1 |
2 |
SCSe |
Carbon sulfide selenide |
rC=Se |
1.695 |
±0.002 |
1.695 |
0.000 |
1 |
3 |
HS |
Mercapto radical |
rSH |
1.341 |
|
1.341 |
0.000 |
1 |
2 |
OCSe |
Carbonyl selenide |
rC=Se |
1.709 |
|
1.709 |
0.000 |
1 |
3 |
GeH3F |
monofluorogermane |
rGeF |
1.731 |
±0.000 |
1.731 |
0.000 |
1 |
2 |
NO |
Nitric oxide |
rN=O |
1.154 |
±0.000 |
1.154 |
0.000 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
rCH |
1.077 |
|
1.077 |
0.000 |
2 |
5 |
CH3Br |
methyl bromide |
rCH |
1.082 |
±0.001 |
1.083 |
0.000 |
1 |
3 |
AlNC |
Aluminum isocyanide |
rAlN |
1.855 |
±0.005 |
1.855 |
0.000 |
1 |
2 |
CSe2 |
Carbon diselenide |
rC=Se |
1.692 |
±0.000 |
1.693 |
0.000 |
1 |
2 |
HCl |
Hydrogen chloride |
rHCl |
1.275 |
±0.000 |
1.275 |
0.001 |
1 |
2 |
CH4 |
Methane |
rCH |
1.087 |
±0.001 |
1.088 |
0.001 |
1 |
2 |
HS- |
mercapto anion |
rSH |
1.343 |
|
1.344 |
0.001 |
1 |
2 |
HNCNH |
diiminomethane |
rC=N |
1.224 |
±0.001 |
1.225 |
0.001 |
1 |
2 |
OH- |
hydroxide anion |
rOH |
0.964 |
|
0.965 |
0.001 |
1 |
2 |
HO2 |
Hydroperoxy radical |
rOH |
0.971 |
|
0.972 |
0.001 |
1 |
3 |
CH3CHO |
Acetaldehyde |
rCH |
1.086 |
|
1.087 |
0.001 |
2 |
5 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
±0.003 |
2.158 |
0.001 |
1 |
2 |
SiH4 |
Silane |
rSiH |
1.480 |
±0.000 |
1.481 |
0.001 |
1 |
2 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
±0.001 |
1.641 |
0.001 |
1 |
2 |
H2O |
Water |
rOH |
0.958 |
±0.000 |
0.959 |
0.001 |
1 |
2 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
±0.001 |
1.082 |
0.001 |
1 |
2 |
PH |
phosphorus monohydride |
rPH |
1.422 |
|
1.424 |
0.001 |
1 |
2 |
H2 |
Hydrogen diatomic |
rHH |
0.741 |
|
0.743 |
0.002 |
1 |
2 |
CH3NH2 |
methyl amine |
rCH |
1.093 |
±0.000 |
1.094 |
0.002 |
1 |
3 |
CH2CO |
Ketene |
rC=O |
1.162 |
|
1.164 |
0.002 |
2 |
3 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
|
1.719 |
0.002 |
1 |
2 |
O2 |
Oxygen diatomic |
rO=O |
1.208 |
|
1.209 |
0.002 |
1 |
2 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
|
1.414 |
0.002 |
1 |
2 |
HF |
Hydrogen fluoride |
rHF |
0.917 |
±0.000 |
0.919 |
0.002 |
1 |
2 |
C2H3 |
vinyl |
rCH |
1.085 |
|
1.088 |
0.003 |
2 |
4 |
N2 |
Nitrogen diatomic |
rN#N |
1.098 |
|
1.100 |
0.003 |
1 |
2 |
SiH3+ |
Silyl cation |
rSiH |
1.460 |
±0.010 |
1.463 |
0.003 |
1 |
2 |
SiH+ |
silicon monohydride cation |
rSiH |
1.504 |
|
1.507 |
0.003 |
1 |
2 |
AsF |
Arsenic monofluoride |
rFAs |
1.736 |
±0.001 |
1.739 |
0.003 |
1 |
2 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
±0.002 |
1.770 |
0.003 |
1 |
4 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
±0.002 |
2.081 |
0.003 |
1 |
2 |
CH2F2 |
Methane, difluoro- |
rCH |
1.084 |
±0.003 |
1.087 |
0.003 |
1 |
2 |
CN- |
cyanide anion |
rC#N |
1.177 |
±0.004 |
1.180 |
0.003 |
1 |
2 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
±0.000 |
2.167 |
0.003 |
1 |
2 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
|
1.749 |
0.003 |
1 |
2 |
CO |
Carbon monoxide |
rC#O |
1.128 |
±0.000 |
1.132 |
0.004 |
1 |
2 |
SiH |
Silylidyne |
rSiH |
1.520 |
|
1.524 |
0.004 |
1 |
2 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
|
1.335 |
0.004 |
1 |
2 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
±0.001 |
1.611 |
0.004 |
1 |
2 |
LiO |
lithium oxide |
rLiO |
1.688 |
|
1.692 |
0.004 |
1 |
2 |
SiH2F2 |
difluorosilane |
rSiH |
1.462 |
|
1.466 |
0.004 |
1 |
4 |
NSe |
Nitrogen monoselenide |
rN=Se |
1.652 |
|
1.656 |
0.005 |
1 |
2 |
C2 |
Carbon diatomic |
rC=C |
1.243 |
|
1.247 |
0.005 |
1 |
2 |
CHF3 |
Methane, trifluoro- |
rCF |
1.328 |
±0.003 |
1.333 |
0.005 |
1 |
3 |
SCSe |
Carbon sulfide selenide |
rC=S |
1.553 |
±0.002 |
1.558 |
0.005 |
1 |
2 |
BN |
boron nitride |
rB=N |
1.325 |
|
1.330 |
0.005 |
1 |
2 |
Se2 |
Selenium diatomic |
rSe=Se |
2.166 |
±0.001 |
2.171 |
0.005 |
1 |
2 |
CH2F2 |
Methane, difluoro- |
rCF |
1.351 |
±0.001 |
1.356 |
0.006 |
1 |
4 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
±0.000 |
2.026 |
0.006 |
1 |
2 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
|
1.360 |
0.006 |
1 |
2 |
BO |
boron monoxide |
rB=O |
1.205 |
|
1.211 |
0.006 |
1 |
2 |
GaF |
Gallium monofluoride |
rFGa |
1.774 |
±0.000 |
1.781 |
0.006 |
1 |
2 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
±0.000 |
1.672 |
0.007 |
1 |
2 |
NaF |
sodium fluoride |
rNaF |
1.926 |
±0.000 |
1.933 |
0.007 |
1 |
2 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
±0.001 |
1.704 |
0.007 |
1 |
3 |
CSe |
Carbon monoselenide |
rC=Se |
1.676 |
±0.000 |
1.684 |
0.008 |
1 |
2 |
H2CS |
Thioformaldehyde |
rC=S |
1.611 |
|
1.618 |
0.008 |
1 |
2 |
C2H |
Ethynyl radical |
rCH |
1.047 |
|
1.056 |
0.010 |
1 |
3 |
GeS |
Germanium monosulfide |
rS=Ge |
2.012 |
±0.000 |
2.022 |
0.010 |
1 |
2 |
AlC |
Aluminum carbide |
rC=Al |
1.955 |
|
1.966 |
0.011 |
1 |
2 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
±0.000 |
2.372 |
0.011 |
1 |
2 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
|
2.293 |
0.011 |
1 |
2 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
|
1.636 |
0.012 |
1 |
2 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
±0.003 |
1.658 |
0.012 |
1 |
2 |
PN |
Phosphorus mononitride |
rP#N |
1.491 |
|
1.503 |
0.013 |
1 |
2 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
±0.000 |
1.510 |
0.013 |
1 |
2 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
|
1.592 |
0.013 |
1 |
2 |
LiF |
lithium fluoride |
rLiF |
1.564 |
±0.000 |
1.577 |
0.013 |
1 |
2 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
|
1.613 |
0.013 |
1 |
2 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
|
1.608 |
0.013 |
1 |
2 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
±0.003 |
1.559 |
0.014 |
1 |
4 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
|
2.065 |
0.014 |
1 |
2 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
|
1.620 |
0.016 |
1 |
2 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
±0.000 |
2.152 |
0.016 |
1 |
2 |
C3O2 |
Carbon suboxide |
rC=O |
1.146 |
|
1.162 |
0.016 |
2 |
4 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
±0.003 |
2.050 |
0.017 |
1 |
4 |
SiO |
Silicon monoxide |
rSiO |
1.510 |
±0.000 |
1.527 |
0.017 |
1 |
2 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
±0.000 |
2.079 |
0.017 |
1 |
2 |
SO |
Sulfur monoxide |
rS=O |
1.481 |
|
1.498 |
0.017 |
1 |
2 |
PO |
Phosphorus monoxide |
rP=O |
1.476 |
|
1.493 |
0.017 |
1 |
2 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
±0.000 |
1.608 |
0.018 |
1 |
2 |
PS |
phosphorus sulfide |
rP=S |
1.900 |
|
1.918 |
0.018 |
1 |
2 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
±0.000 |
1.948 |
0.019 |
1 |
2 |
AlF |
Aluminum monofluoride |
rAlF |
1.654 |
±0.000 |
1.675 |
0.020 |
1 |
2 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
±0.003 |
2.088 |
0.021 |
1 |
2 |
S2 |
Sulfur diatomic |
rS=S |
1.889 |
|
1.910 |
0.021 |
1 |
2 |
SSO |
Disulfur monoxide |
rS=O |
1.456 |
|
1.478 |
0.022 |
1 |
2 |
C3O2 |
Carbon suboxide |
rC=C |
1.251 |
|
1.274 |
0.023 |
1 |
2 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
|
2.012 |
0.025 |
1 |
2 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
|
2.000 |
0.025 |
1 |
2 |
SSO |
Disulfur monoxide |
rS=S |
1.884 |
|
1.910 |
0.026 |
2 |
3 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
|
1.746 |
0.032 |
1 |
3 |
179 molecules.