Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
unc. |
Calculated |
Difference |
atom1 |
atom2 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
|
1.092 |
-0.438 |
5 |
13 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
±0.002 |
1.996 |
-0.082 |
1 |
2 |
C2H2O2 |
Ethanedial |
rCH |
1.132 |
|
1.103 |
-0.029 |
1 |
3 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
±0.001 |
1.574 |
-0.022 |
1 |
2 |
CH3CH2CH2CH3 |
Butane |
rCH |
1.117 |
|
1.095 |
-0.022 |
1 |
5 |
LiOH |
lithium hydroxide |
rOH |
0.969 |
|
0.948 |
-0.021 |
1 |
3 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
±0.000 |
1.304 |
-0.017 |
1 |
2 |
HF+ |
hydrogen fluoride cation |
rHF |
1.014 |
|
0.998 |
-0.017 |
1 |
2 |
C5H6 |
Propellane |
rCC |
1.596 |
±0.005 |
1.582 |
-0.014 |
2 |
5 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
|
0.776 |
-0.014 |
1 |
2 |
B2H6 |
Diborane |
rBH |
1.200 |
|
1.187 |
-0.013 |
1 |
5 |
CH3CH2CHO |
Propanal |
rCH |
1.103 |
|
1.090 |
-0.013 |
1 |
6 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
±0.000 |
1.280 |
-0.012 |
1 |
2 |
CH2NH |
Methanimine |
rCH |
1.103 |
|
1.091 |
-0.012 |
1 |
3 |
HS+ |
sulfur monohydride cation |
rSH |
1.374 |
|
1.365 |
-0.010 |
1 |
2 |
C5H6 |
Propellane |
rCC |
1.525 |
±0.002 |
1.515 |
-0.010 |
1 |
2 |
HNO3 |
Nitric acid |
rNO |
1.406 |
|
1.396 |
-0.010 |
1 |
2 |
HOCl |
hypochlorous acid |
rOH |
0.973 |
±0.002 |
0.964 |
-0.009 |
1 |
2 |
CH3CH2CHO |
Propanal |
rCH |
1.105 |
|
1.096 |
-0.009 |
2 |
8 |
CH3NH2 |
methyl amine |
rCN |
1.471 |
±0.003 |
1.463 |
-0.008 |
1 |
2 |
B2H6 |
Diborane |
rBH |
1.320 |
|
1.312 |
-0.008 |
1 |
3 |
C2H2O2 |
Ethanedial |
rCC |
1.526 |
|
1.518 |
-0.008 |
1 |
2 |
CH3CH2CHO |
Propanal |
rCH |
1.115 |
|
1.108 |
-0.007 |
3 |
10 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
±0.006 |
1.770 |
-0.007 |
1 |
4 |
CH3CHO |
Acetaldehyde |
rCH |
1.114 |
|
1.107 |
-0.007 |
1 |
4 |
HSe |
Selenium monohydride |
rSeH |
1.475 |
±0.010 |
1.469 |
-0.006 |
1 |
2 |
CH3CH2CHO |
Propanal |
rCH |
1.096 |
|
1.090 |
-0.006 |
1 |
5 |
CH3CCH |
propyne |
rCH |
1.096 |
|
1.090 |
-0.006 |
1 |
5 |
H2CSe |
Selenoformaldehyde |
rHC |
1.090 |
|
1.085 |
-0.006 |
1 |
3 |
CH3NH2 |
methyl amine |
rNH |
1.018 |
±0.001 |
1.013 |
-0.006 |
2 |
6 |
AsH |
Arsenic monohydride |
rAsH |
1.535 |
±0.001 |
1.529 |
-0.006 |
1 |
2 |
CH3CH2CH2CH3 |
Butane |
rCC |
1.531 |
|
1.526 |
-0.005 |
1 |
2 |
CF |
Fluoromethylidyne |
rCF |
1.276 |
|
1.271 |
-0.005 |
1 |
2 |
CH2CO |
Ketene |
rCH |
1.083 |
|
1.077 |
-0.005 |
1 |
4 |
HSiCl |
Chlorosilylene |
rSiH |
1.525 |
±0.005 |
1.520 |
-0.005 |
1 |
3 |
NO |
Nitric oxide |
rN=O |
1.154 |
±0.000 |
1.149 |
-0.004 |
1 |
2 |
BF |
Boron monofluoride |
rBF |
1.267 |
±0.000 |
1.263 |
-0.004 |
1 |
2 |
CH3CH2CHO |
Propanal |
rCC |
1.509 |
|
1.505 |
-0.004 |
2 |
3 |
OCSe |
Carbonyl selenide |
rC=O |
1.159 |
|
1.155 |
-0.003 |
1 |
2 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.093 |
±0.006 |
1.090 |
-0.003 |
4 |
8 |
CHF3 |
Methane, trifluoro- |
rCH |
1.091 |
±0.014 |
1.088 |
-0.003 |
1 |
2 |
SiH3F |
monofluorosilane |
rSiH |
1.476 |
|
1.473 |
-0.003 |
1 |
3 |
CH3CH2CHO |
Propanal |
rCC |
1.523 |
|
1.520 |
-0.003 |
1 |
2 |
NH2SH |
Thiohydroxylamine |
rSH |
1.344 |
±0.029 |
1.341 |
-0.003 |
2 |
3 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.094 |
±0.005 |
1.091 |
-0.003 |
4 |
10 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCH |
1.082 |
±0.001 |
1.080 |
-0.002 |
2 |
5 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
±0.003 |
2.155 |
-0.002 |
1 |
2 |
C3H8 |
Propane |
rCH |
1.096 |
|
1.094 |
-0.002 |
1 |
4 |
C3H6 |
Cyclopropane |
rCH |
1.083 |
|
1.081 |
-0.002 |
1 |
4 |
SiH3Cl |
chlorosilane |
rSiH |
1.475 |
|
1.473 |
-0.002 |
1 |
3 |
O2 |
Oxygen diatomic |
rO=O |
1.208 |
|
1.206 |
-0.002 |
1 |
2 |
CH2Cl2 |
Methylene chloride |
rCH |
1.085 |
±0.002 |
1.084 |
-0.001 |
1 |
2 |
C2H2+ |
acetylene cation |
rC=C |
1.253 |
±0.001 |
1.251 |
-0.001 |
1 |
2 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
±0.001 |
1.696 |
-0.001 |
1 |
3 |
N3 |
azide radical |
rNN |
1.181 |
|
1.180 |
-0.001 |
1 |
2 |
CO+ |
carbon monoxide cation |
rC=O |
1.115 |
±0.000 |
1.114 |
-0.001 |
1 |
2 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
±0.002 |
1.766 |
-0.001 |
1 |
4 |
CH |
Methylidyne |
rCH |
1.120 |
|
1.119 |
-0.001 |
1 |
2 |
HF |
Hydrogen fluoride |
rHF |
0.917 |
±0.000 |
0.916 |
-0.001 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
rCH |
1.082 |
|
1.081 |
-0.001 |
1 |
4 |
HCl+ |
hydrogen chloride cation |
rHCl |
1.315 |
|
1.314 |
-0.001 |
1 |
2 |
NO+ |
nitric oxide cation |
rN=O |
1.066 |
|
1.066 |
0.000 |
1 |
2 |
BF3 |
Borane, trifluoro- |
rBF |
1.307 |
|
1.307 |
0.000 |
1 |
2 |
H2O |
Water |
rOH |
0.958 |
±0.000 |
0.958 |
0.000 |
1 |
2 |
C2H2 |
Acetylene |
rCH |
1.063 |
|
1.063 |
0.000 |
1 |
3 |
CH2CO |
Ketene |
rC=O |
1.162 |
|
1.162 |
0.000 |
2 |
3 |
OH |
Hydroxyl radical |
rOH |
0.970 |
|
0.970 |
0.000 |
1 |
2 |
CH4 |
Methane |
rCH |
1.087 |
±0.001 |
1.088 |
0.001 |
1 |
2 |
H2 |
Hydrogen diatomic |
rHH |
0.741 |
|
0.742 |
0.001 |
1 |
2 |
KrH+ |
Protonated Krypton |
rHKr |
1.421 |
±0.000 |
1.422 |
0.001 |
1 |
2 |
BO |
boron monoxide |
rB=O |
1.205 |
|
1.206 |
0.001 |
1 |
2 |
CH2F2 |
Methane, difluoro- |
rCF |
1.351 |
±0.001 |
1.352 |
0.001 |
1 |
4 |
HCl |
Hydrogen chloride |
rHCl |
1.275 |
±0.000 |
1.276 |
0.001 |
1 |
2 |
CH3CHO |
Acetaldehyde |
rCH |
1.086 |
|
1.087 |
0.001 |
2 |
5 |
SCSe |
Carbon sulfide selenide |
rC=S |
1.553 |
±0.002 |
1.554 |
0.001 |
1 |
2 |
CHF3 |
Methane, trifluoro- |
rCF |
1.328 |
±0.003 |
1.330 |
0.001 |
1 |
3 |
HNCNH |
diiminomethane |
rC=N |
1.224 |
±0.001 |
1.226 |
0.002 |
1 |
2 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
|
1.414 |
0.002 |
1 |
2 |
CH3Br |
methyl bromide |
rCH |
1.082 |
±0.001 |
1.084 |
0.002 |
1 |
3 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.092 |
|
1.094 |
0.002 |
1 |
3 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
±0.005 |
1.079 |
0.002 |
1 |
3 |
CH2Br2 |
dibromomethane |
rCBr |
1.925 |
±0.002 |
1.927 |
0.002 |
1 |
4 |
PH |
phosphorus monohydride |
rPH |
1.422 |
|
1.425 |
0.002 |
1 |
2 |
CO |
Carbon monoxide |
rC#O |
1.128 |
±0.000 |
1.131 |
0.003 |
1 |
2 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
±0.001 |
1.642 |
0.003 |
1 |
2 |
CH3NH2 |
methyl amine |
rCH |
1.093 |
±0.000 |
1.096 |
0.003 |
1 |
3 |
HS- |
mercapto anion |
rSH |
1.343 |
|
1.346 |
0.003 |
1 |
2 |
SiH2F2 |
difluorosilane |
rSiH |
1.462 |
|
1.464 |
0.003 |
1 |
4 |
H2CSe |
Selenoformaldehyde |
rC=Se |
1.753 |
|
1.756 |
0.003 |
1 |
2 |
CH3CCH |
propyne |
rCH |
1.060 |
|
1.063 |
0.003 |
3 |
4 |
LiNH2 |
lithium amide |
rLiN |
1.736 |
±0.003 |
1.739 |
0.003 |
1 |
2 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
±0.001 |
1.610 |
0.003 |
1 |
2 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.088 |
±0.006 |
1.091 |
0.003 |
4 |
6 |
SiH3+ |
Silyl cation |
rSiH |
1.460 |
±0.010 |
1.463 |
0.003 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
rCH |
1.077 |
|
1.080 |
0.003 |
2 |
5 |
NSe |
Nitrogen monoselenide |
rN=Se |
1.652 |
|
1.655 |
0.004 |
1 |
2 |
H2CS |
Thioformaldehyde |
rC=S |
1.611 |
|
1.614 |
0.004 |
1 |
2 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
|
2.054 |
0.004 |
1 |
2 |
HBr+ |
hydrogen bromide cation |
rHBr |
1.448 |
|
1.452 |
0.004 |
1 |
2 |
CH3Br |
methyl bromide |
rCBr |
1.934 |
±0.000 |
1.938 |
0.004 |
1 |
2 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
±0.001 |
1.085 |
0.004 |
1 |
2 |
N2 |
Nitrogen diatomic |
rN#N |
1.098 |
|
1.102 |
0.004 |
1 |
2 |
C3H6 |
Cyclopropane |
rCC |
1.501 |
|
1.505 |
0.004 |
1 |
2 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
|
2.893 |
0.004 |
1 |
2 |
AlNC |
Aluminum isocyanide |
rAlN |
1.855 |
±0.005 |
1.859 |
0.004 |
1 |
2 |
SiH |
Silylidyne |
rSiH |
1.520 |
|
1.525 |
0.005 |
1 |
2 |
C2H2 |
Acetylene |
rC#C |
1.203 |
|
1.207 |
0.005 |
1 |
2 |
CH2F2 |
Methane, difluoro- |
rCH |
1.084 |
±0.003 |
1.089 |
0.005 |
1 |
2 |
H2Se |
Hydrogen selenide |
rSeH |
1.460 |
|
1.465 |
0.005 |
1 |
2 |
OCSe |
Carbonyl selenide |
rC=Se |
1.709 |
|
1.714 |
0.005 |
1 |
3 |
PN |
Phosphorus mononitride |
rP#N |
1.491 |
|
1.496 |
0.005 |
1 |
2 |
C2H3 |
vinyl |
rCH |
1.085 |
|
1.090 |
0.005 |
2 |
4 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
|
1.587 |
0.005 |
1 |
2 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
±0.000 |
1.600 |
0.005 |
1 |
2 |
HBr |
hydrogen bromide |
rHBr |
1.414 |
±0.000 |
1.420 |
0.005 |
1 |
2 |
SCSe |
Carbon sulfide selenide |
rC=Se |
1.695 |
±0.002 |
1.700 |
0.005 |
1 |
3 |
SO |
Sulfur monoxide |
rS=O |
1.481 |
|
1.486 |
0.005 |
1 |
2 |
SSO |
Disulfur monoxide |
rS=O |
1.456 |
|
1.462 |
0.005 |
1 |
2 |
SO+ |
sulfur monoxide cation |
rO=S |
1.424 |
|
1.430 |
0.006 |
1 |
2 |
PO |
Phosphorus monoxide |
rP=O |
1.476 |
|
1.482 |
0.007 |
1 |
2 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
±0.000 |
2.027 |
0.007 |
1 |
2 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
|
1.724 |
0.007 |
1 |
2 |
GeH |
germylidene |
rGeH |
1.588 |
|
1.595 |
0.007 |
1 |
2 |
AsH3 |
Arsine |
rAsH |
1.511 |
±0.000 |
1.518 |
0.007 |
1 |
2 |
SiO |
Silicon monoxide |
rSiO |
1.510 |
±0.000 |
1.518 |
0.008 |
1 |
2 |
C2H6O2S |
Dimethyl sulfone |
rS=O |
1.431 |
±0.004 |
1.439 |
0.008 |
1 |
2 |
CSe |
Carbon monoselenide |
rC=Se |
1.676 |
±0.000 |
1.684 |
0.008 |
1 |
2 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
±0.000 |
2.069 |
0.008 |
1 |
2 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
±0.000 |
2.172 |
0.009 |
1 |
2 |
KH |
Potassium hydride |
rKH |
2.243 |
±0.001 |
2.253 |
0.010 |
1 |
2 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
|
1.610 |
0.011 |
1 |
2 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
|
1.590 |
0.011 |
1 |
2 |
SSO |
Disulfur monoxide |
rS=S |
1.884 |
|
1.895 |
0.011 |
2 |
3 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
|
1.605 |
0.011 |
1 |
2 |
MgH |
magnesium monohydride |
rMgH |
1.730 |
|
1.741 |
0.011 |
1 |
2 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
±0.000 |
2.147 |
0.011 |
1 |
2 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
±0.000 |
1.640 |
0.012 |
1 |
2 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
±0.003 |
2.079 |
0.012 |
1 |
2 |
S2 |
Sulfur diatomic |
rS=S |
1.889 |
|
1.901 |
0.012 |
1 |
2 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
±0.000 |
2.183 |
0.012 |
1 |
2 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
|
2.294 |
0.012 |
1 |
2 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
±0.000 |
1.942 |
0.013 |
1 |
2 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
|
2.001 |
0.013 |
1 |
2 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
±0.000 |
2.366 |
0.014 |
1 |
2 |
Se2 |
Selenium diatomic |
rSe=Se |
2.166 |
±0.001 |
2.180 |
0.014 |
1 |
2 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
±0.000 |
1.773 |
0.014 |
1 |
2 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
|
1.639 |
0.014 |
1 |
2 |
GeH3F |
monofluorogermane |
rGeH |
1.515 |
±0.000 |
1.529 |
0.014 |
1 |
3 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
±0.000 |
2.110 |
0.015 |
1 |
2 |
LiF |
lithium fluoride |
rLiF |
1.564 |
±0.000 |
1.578 |
0.015 |
1 |
2 |
C3O2 |
Carbon suboxide |
rC=O |
1.146 |
|
1.161 |
0.015 |
2 |
4 |
GeH3F |
monofluorogermane |
rGeF |
1.731 |
±0.000 |
1.747 |
0.016 |
1 |
2 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
±0.000 |
1.607 |
0.017 |
1 |
2 |
C3H5 |
Allyl radical |
rCH |
1.069 |
|
1.086 |
0.017 |
1 |
2 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
|
1.763 |
0.018 |
1 |
2 |
AlF |
Aluminum monofluoride |
rAlF |
1.654 |
±0.000 |
1.674 |
0.020 |
1 |
2 |
GaF |
Gallium monofluoride |
rFGa |
1.774 |
±0.000 |
1.794 |
0.020 |
1 |
2 |
GaAs |
Gallium arsenide |
rGa#As |
2.530 |
±0.020 |
2.551 |
0.021 |
1 |
2 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
|
1.735 |
0.021 |
1 |
3 |
C3O2 |
Carbon suboxide |
rC=C |
1.251 |
|
1.276 |
0.025 |
1 |
2 |
CuH |
Copper monohydride |
rCuH |
1.463 |
|
1.489 |
0.026 |
1 |
2 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
|
1.855 |
0.033 |
1 |
2 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
|
1.407 |
0.308 |
1 |
2 |
163 molecules.