Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
unc. |
Calculated |
Difference |
atom1 |
atom2 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
±0.002 |
1.979 |
-0.098 |
1 |
2 |
CaC |
Calcium monocarbide |
rC#Ca |
2.302 |
|
2.246 |
-0.055 |
1 |
2 |
C2H2O2 |
Ethanedial |
rCH |
1.132 |
|
1.106 |
-0.026 |
1 |
3 |
CH3CH2CH2CH3 |
Butane |
rCH |
1.117 |
|
1.095 |
-0.022 |
1 |
5 |
C4H8O2 |
Ethyl acetate |
rCH |
1.105 |
|
1.086 |
-0.019 |
1 |
7 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
|
1.804 |
-0.018 |
1 |
2 |
LiOH |
lithium hydroxide |
rOH |
0.969 |
|
0.952 |
-0.017 |
1 |
3 |
B2H6 |
Diborane |
rBH |
1.200 |
|
1.186 |
-0.014 |
1 |
5 |
CH3CH2CHO |
Propanal |
rCH |
1.103 |
|
1.090 |
-0.013 |
1 |
6 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
|
0.777 |
-0.013 |
1 |
2 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
|
1.400 |
-0.012 |
1 |
2 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
±0.001 |
1.585 |
-0.011 |
1 |
2 |
C4H6 |
Bicyclo[1.1.0]butane |
rCC |
1.497 |
|
1.486 |
-0.011 |
1 |
2 |
LiNH2 |
lithium amide |
rLiN |
1.736 |
±0.003 |
1.726 |
-0.010 |
1 |
2 |
SiH2Cl2 |
dichlorosilane |
rSiH |
1.480 |
±0.015 |
1.470 |
-0.010 |
1 |
2 |
C8H8 |
cubane |
rCH |
1.097 |
|
1.088 |
-0.009 |
1 |
9 |
CH2NH |
Methanimine |
rCH |
1.103 |
|
1.095 |
-0.008 |
1 |
3 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
±0.000 |
1.313 |
-0.008 |
1 |
2 |
CH3CH2CHO |
Propanal |
rCH |
1.105 |
|
1.097 |
-0.008 |
2 |
8 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
|
1.574 |
-0.008 |
1 |
2 |
C2H2+ |
acetylene cation |
rC=C |
1.253 |
±0.001 |
1.245 |
-0.007 |
1 |
2 |
CH3CH2OH |
Ethanol |
rCH |
1.098 |
|
1.091 |
-0.007 |
1 |
6 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
±0.000 |
2.587 |
-0.007 |
1 |
2 |
CN |
Cyano radical |
rC#N |
1.172 |
|
1.166 |
-0.006 |
1 |
2 |
NO+ |
nitric oxide cation |
rN=O |
1.066 |
|
1.060 |
-0.006 |
1 |
2 |
CH3CH2CHO |
Propanal |
rCH |
1.096 |
|
1.090 |
-0.006 |
1 |
5 |
CH3NH2 |
methyl amine |
rCN |
1.471 |
±0.003 |
1.466 |
-0.005 |
1 |
2 |
B2H6 |
Diborane |
rBH |
1.320 |
|
1.315 |
-0.005 |
1 |
3 |
HS+ |
sulfur monohydride cation |
rSH |
1.374 |
|
1.370 |
-0.005 |
1 |
2 |
H2CSe |
Selenoformaldehyde |
rHC |
1.090 |
|
1.086 |
-0.005 |
1 |
3 |
C2H2 |
Acetylene |
rC#C |
1.203 |
|
1.198 |
-0.005 |
1 |
2 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
|
2.431 |
-0.004 |
1 |
2 |
NO |
Nitric oxide |
rN=O |
1.154 |
±0.000 |
1.149 |
-0.004 |
1 |
2 |
HOCl |
hypochlorous acid |
rOH |
0.973 |
±0.002 |
0.969 |
-0.004 |
1 |
2 |
CH3CCH |
propyne |
rCH |
1.096 |
|
1.092 |
-0.004 |
1 |
5 |
NH4+ |
ammonium cation |
rHN |
1.029 |
±0.000 |
1.025 |
-0.004 |
1 |
2 |
H2CSe |
Selenoformaldehyde |
rC=Se |
1.753 |
|
1.749 |
-0.004 |
1 |
2 |
AsH |
Arsenic monohydride |
rAsH |
1.535 |
±0.001 |
1.531 |
-0.004 |
1 |
2 |
CH3CH2CHO |
Propanal |
rCH |
1.115 |
|
1.111 |
-0.004 |
3 |
10 |
N3 |
azide radical |
rNN |
1.181 |
|
1.177 |
-0.004 |
1 |
2 |
CH3NH2 |
methyl amine |
rNH |
1.018 |
±0.001 |
1.014 |
-0.004 |
2 |
6 |
CH2CO |
Ketene |
rCH |
1.083 |
|
1.079 |
-0.004 |
1 |
4 |
HSe |
Selenium monohydride |
rSeH |
1.475 |
±0.010 |
1.471 |
-0.004 |
1 |
2 |
N2 |
Nitrogen diatomic |
rN#N |
1.098 |
|
1.094 |
-0.003 |
1 |
2 |
CH3CHO |
Acetaldehyde |
rCH |
1.114 |
|
1.111 |
-0.003 |
1 |
4 |
PN |
Phosphorus mononitride |
rP#N |
1.491 |
|
1.488 |
-0.003 |
1 |
2 |
OCSe |
Carbonyl selenide |
rC=O |
1.159 |
|
1.156 |
-0.003 |
1 |
2 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.093 |
±0.006 |
1.090 |
-0.003 |
4 |
8 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.094 |
±0.005 |
1.091 |
-0.003 |
4 |
10 |
C2H2O2 |
Ethanedial |
rCC |
1.526 |
|
1.523 |
-0.003 |
1 |
2 |
HSiCl |
Chlorosilylene |
rSiH |
1.525 |
±0.005 |
1.522 |
-0.003 |
1 |
3 |
NSe |
Nitrogen monoselenide |
rN=Se |
1.652 |
|
1.649 |
-0.003 |
1 |
2 |
CH3CH2CHO |
Propanal |
rCC |
1.509 |
|
1.507 |
-0.002 |
2 |
3 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCH |
1.091 |
|
1.089 |
-0.002 |
2 |
5 |
CO+ |
carbon monoxide cation |
rC=O |
1.115 |
±0.000 |
1.113 |
-0.002 |
1 |
2 |
C4H8O2 |
Ethyl acetate |
rCC |
1.515 |
|
1.513 |
-0.002 |
5 |
6 |
CHF3 |
Methane, trifluoro- |
rCH |
1.091 |
±0.014 |
1.089 |
-0.002 |
1 |
2 |
HNCNH |
diiminomethane |
rC=N |
1.224 |
±0.001 |
1.222 |
-0.002 |
1 |
2 |
CH2Cl2 |
Methylene chloride |
rCH |
1.085 |
±0.002 |
1.083 |
-0.002 |
1 |
2 |
H2CS |
Thioformaldehyde |
rC=S |
1.611 |
|
1.609 |
-0.002 |
1 |
2 |
C3H8 |
Propane |
rCH |
1.096 |
|
1.094 |
-0.002 |
1 |
4 |
C4H8O2 |
Ethyl acetate |
rCC |
1.508 |
|
1.506 |
-0.002 |
1 |
2 |
HF+ |
hydrogen fluoride cation |
rHF |
1.014 |
|
1.013 |
-0.001 |
1 |
2 |
C3H6 |
Cyclopropane |
rCH |
1.083 |
|
1.082 |
-0.001 |
1 |
4 |
CH3CH2CH2CH3 |
Butane |
rCC |
1.531 |
|
1.530 |
-0.001 |
1 |
2 |
LiF |
lithium fluoride |
rLiF |
1.564 |
±0.000 |
1.563 |
-0.001 |
1 |
2 |
CH3OCH3 |
Dimethyl ether |
rCH |
1.099 |
±0.001 |
1.098 |
-0.001 |
2 |
6 |
CH3CH2CHO |
Propanal |
rCC |
1.523 |
|
1.523 |
0.000 |
1 |
2 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
±0.000 |
1.292 |
0.000 |
1 |
2 |
C2H2 |
Acetylene |
rCH |
1.063 |
|
1.063 |
0.000 |
1 |
3 |
SiH4 |
Silane |
rSiH |
1.480 |
±0.000 |
1.480 |
0.000 |
1 |
2 |
CO |
Carbon monoxide |
rC#O |
1.128 |
±0.000 |
1.128 |
0.000 |
1 |
2 |
SCSe |
Carbon sulfide selenide |
rC=S |
1.553 |
±0.002 |
1.553 |
0.000 |
1 |
2 |
CH2CO |
Ketene |
rC=O |
1.162 |
|
1.162 |
0.000 |
2 |
3 |
CH2CHF |
Ethene, fluoro- |
rCH |
1.082 |
|
1.082 |
0.000 |
1 |
4 |
O2 |
Oxygen diatomic |
rO=O |
1.208 |
|
1.208 |
0.000 |
1 |
2 |
SiH3Cl |
chlorosilane |
rSiH |
1.475 |
|
1.476 |
0.001 |
1 |
3 |
SiH3F |
monofluorosilane |
rSiH |
1.476 |
|
1.477 |
0.001 |
1 |
3 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
±0.000 |
1.498 |
0.001 |
1 |
2 |
C3H4 |
cyclopropene |
rCH |
1.088 |
|
1.089 |
0.001 |
1 |
6 |
CH3CHClCH3 |
Propane, 2-chloro- |
rCH |
1.092 |
|
1.094 |
0.002 |
3 |
6 |
OCSe |
Carbonyl selenide |
rC=Se |
1.709 |
|
1.711 |
0.002 |
1 |
3 |
BO |
boron monoxide |
rB=O |
1.205 |
|
1.206 |
0.002 |
1 |
2 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.092 |
|
1.094 |
0.002 |
1 |
3 |
CH3CHO |
Acetaldehyde |
rCH |
1.086 |
|
1.088 |
0.002 |
2 |
5 |
CH3OCH3 |
Dimethyl ether |
rCO |
1.411 |
±0.001 |
1.413 |
0.002 |
1 |
2 |
CH3Br |
methyl bromide |
rCH |
1.082 |
±0.001 |
1.084 |
0.002 |
1 |
3 |
CH4 |
Methane |
rCH |
1.087 |
±0.001 |
1.089 |
0.002 |
1 |
2 |
CH3CCH |
propyne |
rCH |
1.060 |
|
1.062 |
0.002 |
3 |
4 |
SCSe |
Carbon sulfide selenide |
rC=Se |
1.695 |
±0.002 |
1.697 |
0.002 |
1 |
3 |
NH2SH |
Thiohydroxylamine |
rSH |
1.344 |
±0.029 |
1.347 |
0.003 |
2 |
3 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
±0.000 |
2.024 |
0.003 |
1 |
2 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
±0.005 |
1.080 |
0.003 |
1 |
3 |
C3H6 |
Cyclopropane |
rCC |
1.501 |
|
1.504 |
0.003 |
1 |
2 |
PS |
phosphorus sulfide |
rP=S |
1.900 |
|
1.903 |
0.003 |
1 |
2 |
CSe |
Carbon monoselenide |
rC=Se |
1.676 |
±0.000 |
1.680 |
0.003 |
1 |
2 |
C3H4 |
cyclopropene |
rCH |
1.072 |
|
1.075 |
0.003 |
2 |
4 |
CH3CH2OH |
Ethanol |
rCH |
1.088 |
|
1.092 |
0.004 |
1 |
5 |
CH3OCH3 |
Dimethyl ether |
rCH |
1.085 |
±0.001 |
1.089 |
0.004 |
2 |
4 |
CH2CHF |
Ethene, fluoro- |
rCH |
1.077 |
|
1.081 |
0.004 |
2 |
5 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.088 |
±0.006 |
1.092 |
0.004 |
4 |
6 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
±0.001 |
1.611 |
0.004 |
1 |
2 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
|
1.629 |
0.004 |
1 |
2 |
PH |
phosphorus monohydride |
rPH |
1.422 |
|
1.427 |
0.004 |
1 |
2 |
C4H8O2 |
Ethyl acetate |
rC=O |
1.203 |
|
1.208 |
0.005 |
2 |
4 |
SO+ |
sulfur monoxide cation |
rO=S |
1.424 |
|
1.429 |
0.005 |
1 |
2 |
CF |
Fluoromethylidyne |
rCF |
1.276 |
|
1.281 |
0.005 |
1 |
2 |
H2O |
Water |
rOH |
0.958 |
±0.000 |
0.963 |
0.005 |
1 |
2 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
±0.001 |
1.703 |
0.005 |
1 |
3 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
±0.003 |
2.162 |
0.005 |
1 |
2 |
HS- |
mercapto anion |
rSH |
1.343 |
|
1.349 |
0.005 |
1 |
2 |
CH |
Methylidyne |
rCH |
1.120 |
|
1.125 |
0.005 |
1 |
2 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
±0.001 |
1.645 |
0.006 |
1 |
2 |
CH3NH2 |
methyl amine |
rCH |
1.093 |
±0.000 |
1.099 |
0.006 |
1 |
3 |
C4H8O2 |
Ethyl acetate |
rCO |
1.345 |
|
1.351 |
0.006 |
2 |
3 |
CH2F2 |
Methane, difluoro- |
rCH |
1.084 |
±0.003 |
1.090 |
0.006 |
1 |
2 |
H2Se |
Hydrogen selenide |
rSeH |
1.460 |
|
1.466 |
0.006 |
1 |
2 |
OH- |
hydroxide anion |
rOH |
0.964 |
|
0.971 |
0.007 |
1 |
2 |
SiH3+ |
Silyl cation |
rSiH |
1.460 |
±0.010 |
1.467 |
0.007 |
1 |
2 |
HF |
Hydrogen fluoride |
rHF |
0.917 |
±0.000 |
0.923 |
0.007 |
1 |
2 |
SiH |
Silylidyne |
rSiH |
1.520 |
|
1.527 |
0.007 |
1 |
2 |
C2H3 |
vinyl |
rCH |
1.085 |
|
1.092 |
0.007 |
2 |
4 |
HBr |
hydrogen bromide |
rHBr |
1.414 |
±0.000 |
1.421 |
0.007 |
1 |
2 |
HCl |
Hydrogen chloride |
rHCl |
1.275 |
±0.000 |
1.281 |
0.007 |
1 |
2 |
OH |
Hydroxyl radical |
rOH |
0.970 |
|
0.977 |
0.007 |
1 |
2 |
OPCl |
Phosphorus oxychloride |
rP=O |
1.462 |
±0.011 |
1.469 |
0.007 |
1 |
2 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
±0.000 |
1.766 |
0.007 |
1 |
2 |
Se2 |
Selenium diatomic |
rSe=Se |
2.166 |
±0.001 |
2.173 |
0.007 |
1 |
2 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
|
1.725 |
0.008 |
1 |
2 |
SiH+ |
silicon monohydride cation |
rSiH |
1.504 |
|
1.512 |
0.008 |
1 |
2 |
SiO |
Silicon monoxide |
rSiO |
1.510 |
±0.000 |
1.517 |
0.008 |
1 |
2 |
HBr+ |
hydrogen bromide cation |
rHBr |
1.448 |
|
1.456 |
0.008 |
1 |
2 |
GeS |
Germanium monosulfide |
rS=Ge |
2.012 |
±0.000 |
2.020 |
0.008 |
1 |
2 |
AlNC |
Aluminum isocyanide |
rAlN |
1.855 |
±0.005 |
1.863 |
0.008 |
1 |
2 |
PO |
Phosphorus monoxide |
rP=O |
1.476 |
|
1.484 |
0.008 |
1 |
2 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
±0.000 |
2.179 |
0.009 |
1 |
2 |
SiH2F2 |
difluorosilane |
rSiH |
1.462 |
|
1.470 |
0.009 |
1 |
4 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
±0.000 |
1.938 |
0.009 |
1 |
2 |
KrH+ |
Protonated Krypton |
rHKr |
1.421 |
±0.000 |
1.430 |
0.009 |
1 |
2 |
AsH3 |
Arsine |
rAsH |
1.511 |
±0.000 |
1.520 |
0.009 |
1 |
2 |
GeH |
germylidene |
rGeH |
1.588 |
|
1.598 |
0.010 |
1 |
2 |
HCl+ |
hydrogen chloride cation |
rHCl |
1.315 |
|
1.325 |
0.010 |
1 |
2 |
CH3CH2OH |
Ethanol |
rCH |
1.086 |
|
1.097 |
0.011 |
2 |
8 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
|
1.611 |
0.012 |
1 |
2 |
S2 |
Sulfur diatomic |
rS=S |
1.889 |
|
1.901 |
0.012 |
1 |
2 |
HNO3 |
Nitric acid |
rNO |
1.406 |
|
1.418 |
0.012 |
1 |
2 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
|
2.293 |
0.012 |
1 |
2 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
±0.002 |
1.779 |
0.012 |
1 |
4 |
CH2Br2 |
dibromomethane |
rCBr |
1.925 |
±0.002 |
1.938 |
0.013 |
1 |
4 |
GaF |
Gallium monofluoride |
rFGa |
1.774 |
±0.000 |
1.787 |
0.013 |
1 |
2 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
±0.000 |
2.149 |
0.013 |
1 |
2 |
NO- |
nitric oxide anion |
rN=O |
1.258 |
±0.010 |
1.271 |
0.013 |
1 |
2 |
CH2F2 |
Methane, difluoro- |
rCF |
1.351 |
±0.001 |
1.364 |
0.013 |
1 |
4 |
SSO |
Disulfur monoxide |
rS=O |
1.456 |
|
1.469 |
0.013 |
1 |
2 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
|
1.758 |
0.013 |
1 |
2 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
|
1.590 |
0.013 |
1 |
5 |
GeH3F |
monofluorogermane |
rGeF |
1.731 |
±0.000 |
1.744 |
0.013 |
1 |
2 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
|
2.064 |
0.013 |
1 |
2 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
|
1.608 |
0.013 |
1 |
2 |
CHF3 |
Methane, trifluoro- |
rCF |
1.328 |
±0.003 |
1.342 |
0.013 |
1 |
3 |
SO |
Sulfur monoxide |
rS=O |
1.481 |
|
1.495 |
0.014 |
1 |
2 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
±0.000 |
1.642 |
0.014 |
1 |
2 |
MgH |
magnesium monohydride |
rMgH |
1.730 |
|
1.743 |
0.014 |
1 |
2 |
SSO |
Disulfur monoxide |
rS=S |
1.884 |
|
1.899 |
0.015 |
2 |
3 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
|
1.620 |
0.015 |
1 |
2 |
GeH3F |
monofluorogermane |
rGeH |
1.515 |
±0.000 |
1.530 |
0.015 |
1 |
3 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
±0.000 |
1.626 |
0.015 |
1 |
2 |
CH3Br |
methyl bromide |
rCBr |
1.934 |
±0.000 |
1.950 |
0.016 |
1 |
2 |
C3O2 |
Carbon suboxide |
rC=O |
1.146 |
|
1.162 |
0.016 |
2 |
4 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
|
1.908 |
0.016 |
1 |
2 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
|
1.596 |
0.017 |
1 |
2 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
±0.000 |
1.682 |
0.017 |
1 |
2 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
±0.003 |
2.051 |
0.018 |
1 |
4 |
AlF |
Aluminum monofluoride |
rAlF |
1.654 |
±0.000 |
1.672 |
0.018 |
1 |
2 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
±0.000 |
2.080 |
0.018 |
1 |
2 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
|
1.553 |
0.019 |
1 |
2 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
±0.000 |
1.610 |
0.020 |
1 |
2 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
±0.000 |
2.184 |
0.020 |
1 |
2 |
C3O2 |
Carbon suboxide |
rC=C |
1.251 |
|
1.272 |
0.021 |
1 |
2 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
±0.000 |
2.117 |
0.022 |
1 |
2 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
±0.003 |
2.089 |
0.022 |
1 |
2 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
±0.003 |
1.669 |
0.023 |
1 |
2 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
±0.004 |
2.084 |
0.025 |
1 |
3 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
±0.003 |
1.570 |
0.025 |
1 |
4 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
±0.000 |
2.380 |
0.027 |
1 |
2 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
|
2.323 |
0.028 |
1 |
2 |
GaAs |
Gallium arsenide |
rGa#As |
2.530 |
±0.020 |
2.569 |
0.039 |
1 |
2 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
±0.001 |
1.128 |
0.047 |
1 |
2 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
|
1.761 |
0.047 |
1 |
3 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
|
1.513 |
0.065 |
5 |
6 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
|
2.956 |
0.067 |
1 |
2 |
191 molecules.