Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
unc. |
Calculated |
Difference |
atom1 |
atom2 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
|
1.091 |
-0.439 |
5 |
13 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
±0.002 |
1.980 |
-0.098 |
1 |
2 |
CrH |
Chromium hydride |
rHCr |
1.655 |
±0.001 |
1.564 |
-0.091 |
1 |
2 |
CN |
Cyano radical |
rC#N |
1.172 |
|
1.128 |
-0.044 |
1 |
2 |
C3F6 |
hexafluoropropene |
rCF |
1.329 |
±0.003 |
1.299 |
-0.030 |
1 |
4 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
|
1.383 |
-0.029 |
1 |
2 |
C5H6 |
Propellane |
rCC |
1.596 |
±0.005 |
1.568 |
-0.028 |
2 |
5 |
CO+ |
carbon monoxide cation |
rC=O |
1.115 |
±0.000 |
1.088 |
-0.028 |
1 |
2 |
LiOH |
lithium hydroxide |
rOH |
0.969 |
|
0.943 |
-0.026 |
1 |
3 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
±0.001 |
1.583 |
-0.024 |
1 |
2 |
CH3CH2CH2CH3 |
Butane |
rCH |
1.117 |
|
1.093 |
-0.024 |
1 |
5 |
NO |
Nitric oxide |
rN=O |
1.154 |
±0.000 |
1.130 |
-0.024 |
1 |
2 |
NSe |
Nitrogen monoselenide |
rN=Se |
1.652 |
|
1.630 |
-0.022 |
1 |
2 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
|
1.803 |
-0.019 |
1 |
2 |
O2 |
Oxygen diatomic |
rO=O |
1.208 |
|
1.189 |
-0.019 |
1 |
2 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
±0.000 |
1.302 |
-0.019 |
1 |
2 |
OCSe |
Carbonyl selenide |
rC=O |
1.159 |
|
1.141 |
-0.018 |
1 |
2 |
NO+ |
nitric oxide cation |
rN=O |
1.066 |
|
1.049 |
-0.016 |
1 |
2 |
CF |
Fluoromethylidyne |
rCF |
1.276 |
|
1.260 |
-0.016 |
1 |
2 |
N3 |
azide radical |
rNN |
1.181 |
|
1.165 |
-0.016 |
1 |
2 |
SO+ |
sulfur monoxide cation |
rO=S |
1.424 |
|
1.408 |
-0.016 |
1 |
2 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
±0.001 |
1.624 |
-0.016 |
1 |
2 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
±0.001 |
1.682 |
-0.015 |
1 |
3 |
CH3CH2CHO |
Propanal |
rCH |
1.103 |
|
1.088 |
-0.015 |
1 |
6 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
|
0.775 |
-0.015 |
1 |
2 |
HOCl |
hypochlorous acid |
rOH |
0.973 |
±0.002 |
0.958 |
-0.015 |
1 |
2 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
±0.000 |
1.278 |
-0.014 |
1 |
2 |
B2H6 |
Diborane |
rBH |
1.200 |
|
1.186 |
-0.014 |
1 |
5 |
CH2NH |
Methanimine |
rCH |
1.103 |
|
1.090 |
-0.013 |
1 |
3 |
HS+ |
sulfur monohydride cation |
rSH |
1.374 |
|
1.361 |
-0.013 |
1 |
2 |
OPCl |
Phosphorus oxychloride |
rP=O |
1.462 |
±0.011 |
1.449 |
-0.013 |
1 |
2 |
PO |
Phosphorus monoxide |
rP=O |
1.476 |
|
1.463 |
-0.013 |
1 |
2 |
BO |
boron monoxide |
rB=O |
1.205 |
|
1.193 |
-0.012 |
1 |
2 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
±0.003 |
1.634 |
-0.012 |
1 |
2 |
C5H6 |
Propellane |
rCC |
1.525 |
±0.002 |
1.513 |
-0.012 |
1 |
2 |
BF |
Boron monofluoride |
rBF |
1.267 |
±0.000 |
1.256 |
-0.011 |
1 |
2 |
CH3CH2CHO |
Propanal |
rCH |
1.105 |
|
1.094 |
-0.011 |
2 |
8 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
±0.006 |
1.766 |
-0.011 |
1 |
4 |
CH2CO |
Ketene |
rC=O |
1.162 |
|
1.152 |
-0.010 |
2 |
3 |
CH3CH2CHO |
Propanal |
rCH |
1.115 |
|
1.105 |
-0.010 |
3 |
10 |
NO- |
nitric oxide anion |
rN=O |
1.258 |
±0.010 |
1.248 |
-0.010 |
1 |
2 |
SCSe |
Carbon sulfide selenide |
rC=S |
1.553 |
±0.002 |
1.543 |
-0.010 |
1 |
2 |
CH3CHO |
Acetaldehyde |
rCH |
1.114 |
|
1.105 |
-0.009 |
1 |
4 |
CO |
Carbon monoxide |
rC#O |
1.128 |
±0.000 |
1.119 |
-0.009 |
1 |
2 |
N2 |
Nitrogen diatomic |
rN#N |
1.098 |
|
1.090 |
-0.008 |
1 |
2 |
CH3CH2CHO |
Propanal |
rCH |
1.096 |
|
1.088 |
-0.008 |
1 |
5 |
CH3CCH |
propyne |
rCH |
1.096 |
|
1.088 |
-0.008 |
1 |
5 |
B2H6 |
Diborane |
rBH |
1.320 |
|
1.312 |
-0.008 |
1 |
3 |
HSe |
Selenium monohydride |
rSeH |
1.475 |
±0.010 |
1.468 |
-0.007 |
1 |
2 |
CH2CO |
Ketene |
rCH |
1.083 |
|
1.076 |
-0.007 |
1 |
4 |
NH2SH |
Thiohydroxylamine |
rSH |
1.344 |
±0.029 |
1.337 |
-0.007 |
2 |
3 |
H2CS |
Thioformaldehyde |
rC=S |
1.611 |
|
1.604 |
-0.006 |
1 |
2 |
CH3CHS |
Thioacetaldehyde |
rCH |
1.098 |
|
1.092 |
-0.006 |
2 |
6 |
CH3CSNH2 |
Ethanethioamide |
rC=S |
1.647 |
±0.002 |
1.641 |
-0.006 |
1 |
2 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
|
1.089 |
-0.006 |
1 |
4 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
|
1.619 |
-0.006 |
1 |
2 |
C2H2+ |
acetylene cation |
rC=C |
1.253 |
±0.001 |
1.247 |
-0.006 |
1 |
2 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.093 |
±0.006 |
1.088 |
-0.005 |
4 |
8 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
±0.003 |
1.540 |
-0.005 |
1 |
4 |
HNCNH |
diiminomethane |
rC=N |
1.224 |
±0.001 |
1.219 |
-0.005 |
1 |
2 |
CBr4 |
Carbon tetrabromide |
rCBr |
1.942 |
±0.002 |
1.937 |
-0.005 |
1 |
2 |
HF |
Hydrogen fluoride |
rHF |
0.917 |
±0.000 |
0.912 |
-0.005 |
1 |
2 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.094 |
±0.005 |
1.090 |
-0.004 |
4 |
10 |
BF3 |
Borane, trifluoro- |
rBF |
1.307 |
|
1.303 |
-0.004 |
1 |
2 |
C3H8 |
Propane |
rCH |
1.096 |
|
1.092 |
-0.004 |
1 |
4 |
CH3CHS |
Thioacetaldehyde |
rCH |
1.090 |
|
1.086 |
-0.004 |
2 |
5 |
CH2Cl2 |
Methylene chloride |
rCH |
1.085 |
±0.002 |
1.081 |
-0.004 |
1 |
2 |
CH2CHCH2CH3 |
1-Butene |
rCC |
1.536 |
|
1.532 |
-0.004 |
1 |
2 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCH |
1.082 |
±0.001 |
1.078 |
-0.004 |
2 |
5 |
H2O |
Water |
rOH |
0.958 |
±0.000 |
0.954 |
-0.004 |
1 |
2 |
C3H6 |
Cyclopropane |
rCH |
1.083 |
|
1.079 |
-0.004 |
1 |
4 |
C2H2 |
Acetylene |
rC#C |
1.203 |
|
1.199 |
-0.004 |
1 |
2 |
CH3CH2CH2CH3 |
Butane |
rCC |
1.531 |
|
1.527 |
-0.004 |
1 |
2 |
OH |
Hydroxyl radical |
rOH |
0.970 |
|
0.966 |
-0.003 |
1 |
2 |
C3F6 |
hexafluoropropene |
rC=C |
1.329 |
±0.003 |
1.326 |
-0.003 |
1 |
2 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
±0.000 |
1.625 |
-0.003 |
1 |
2 |
C2H6O2S |
Dimethyl sulfone |
rS=O |
1.431 |
±0.004 |
1.428 |
-0.003 |
1 |
2 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
|
1.089 |
-0.003 |
1 |
5 |
HCl+ |
hydrogen chloride cation |
rHCl |
1.315 |
|
1.312 |
-0.003 |
1 |
2 |
CH3CH2CHO |
Propanal |
rCC |
1.509 |
|
1.506 |
-0.003 |
2 |
3 |
CH3CH2SH |
ethanethiol |
rCH |
1.090 |
|
1.087 |
-0.003 |
2 |
7 |
SiH3Cl |
chlorosilane |
rSiH |
1.475 |
|
1.472 |
-0.003 |
1 |
3 |
C3H4 |
cyclopropene |
rCH |
1.088 |
|
1.086 |
-0.002 |
1 |
6 |
H2 |
Hydrogen diatomic |
rHH |
0.741 |
|
0.739 |
-0.002 |
1 |
2 |
SCSe |
Carbon sulfide selenide |
rC=Se |
1.695 |
±0.002 |
1.693 |
-0.002 |
1 |
3 |
HCl |
Hydrogen chloride |
rHCl |
1.275 |
±0.000 |
1.273 |
-0.002 |
1 |
2 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
±0.001 |
1.079 |
-0.001 |
1 |
2 |
C2H2 |
Acetylene |
rCH |
1.063 |
|
1.062 |
-0.001 |
1 |
3 |
PH |
phosphorus monohydride |
rPH |
1.422 |
|
1.421 |
-0.001 |
1 |
2 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
±0.002 |
1.766 |
-0.001 |
1 |
4 |
CH3CH2CHO |
Propanal |
rCC |
1.523 |
|
1.522 |
-0.001 |
1 |
2 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
±0.000 |
1.758 |
-0.001 |
1 |
2 |
HS- |
mercapto anion |
rSH |
1.343 |
|
1.342 |
-0.001 |
1 |
2 |
CH3CHS |
Thioacetaldehyde |
rCH |
1.089 |
|
1.088 |
-0.001 |
1 |
4 |
CH4 |
Methane |
rCH |
1.087 |
±0.001 |
1.087 |
0.000 |
1 |
2 |
CH3CHO |
Acetaldehyde |
rCH |
1.086 |
|
1.086 |
0.000 |
2 |
5 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.092 |
|
1.092 |
0.000 |
1 |
3 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
±0.004 |
2.059 |
0.000 |
1 |
3 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
|
1.579 |
0.000 |
1 |
2 |
CH3Br |
methyl bromide |
rCH |
1.082 |
±0.001 |
1.083 |
0.000 |
1 |
3 |
KrH+ |
Protonated Krypton |
rHKr |
1.421 |
±0.000 |
1.422 |
0.000 |
1 |
2 |
C3H4 |
cyclopropene |
rCH |
1.072 |
|
1.073 |
0.001 |
2 |
4 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
±0.005 |
1.078 |
0.001 |
1 |
3 |
CH3CCH |
propyne |
rCH |
1.060 |
|
1.061 |
0.001 |
3 |
4 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.088 |
±0.006 |
1.090 |
0.002 |
4 |
6 |
C3O2 |
Carbon suboxide |
rC=O |
1.146 |
|
1.148 |
0.002 |
2 |
4 |
CH2Br2 |
dibromomethane |
rCBr |
1.925 |
±0.002 |
1.927 |
0.002 |
1 |
4 |
C2H3 |
vinyl |
rCH |
1.085 |
|
1.087 |
0.002 |
2 |
4 |
SiH3+ |
Silyl cation |
rSiH |
1.460 |
±0.010 |
1.462 |
0.002 |
1 |
2 |
HBr+ |
hydrogen bromide cation |
rHBr |
1.448 |
|
1.451 |
0.002 |
1 |
2 |
CH3Br |
methyl bromide |
rCBr |
1.934 |
±0.000 |
1.936 |
0.002 |
1 |
2 |
SiH2F2 |
difluorosilane |
rSiH |
1.462 |
|
1.464 |
0.003 |
1 |
4 |
HBr |
hydrogen bromide |
rHBr |
1.414 |
±0.000 |
1.418 |
0.004 |
1 |
2 |
KH |
Potassium hydride |
rKH |
2.243 |
±0.001 |
2.247 |
0.004 |
1 |
2 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
|
1.896 |
0.004 |
1 |
2 |
S2 |
Sulfur diatomic |
rS=S |
1.889 |
|
1.893 |
0.004 |
1 |
2 |
C3H6 |
Cyclopropane |
rCC |
1.501 |
|
1.505 |
0.004 |
1 |
2 |
H2Se |
Hydrogen selenide |
rSeH |
1.460 |
|
1.464 |
0.004 |
1 |
2 |
MgH |
magnesium monohydride |
rMgH |
1.730 |
|
1.734 |
0.005 |
1 |
2 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
|
2.056 |
0.006 |
1 |
2 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
±0.000 |
1.617 |
0.006 |
1 |
2 |
OCSe |
Carbonyl selenide |
rC=Se |
1.709 |
|
1.715 |
0.006 |
1 |
3 |
CH2CHCH2CH3 |
1-Butene |
rCC |
1.493 |
|
1.501 |
0.008 |
2 |
3 |
LiNH2 |
lithium amide |
rLiN |
1.736 |
±0.003 |
1.745 |
0.009 |
1 |
2 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
|
1.997 |
0.009 |
1 |
2 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
|
1.591 |
0.009 |
1 |
2 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
±0.000 |
2.146 |
0.009 |
1 |
2 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
±0.000 |
2.106 |
0.010 |
1 |
2 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
±0.000 |
1.606 |
0.011 |
1 |
2 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
|
2.295 |
0.014 |
1 |
2 |
C3H5 |
Allyl radical |
rCH |
1.069 |
|
1.084 |
0.015 |
1 |
2 |
LiF |
lithium fluoride |
rLiF |
1.564 |
±0.000 |
1.579 |
0.015 |
1 |
2 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
|
1.731 |
0.017 |
1 |
3 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
±0.000 |
2.039 |
0.018 |
1 |
2 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
|
2.315 |
0.020 |
1 |
2 |
C3O2 |
Carbon suboxide |
rC=C |
1.251 |
|
1.272 |
0.021 |
1 |
2 |
CaC |
Calcium monocarbide |
rC#Ca |
2.302 |
|
2.323 |
0.022 |
1 |
2 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
±0.000 |
2.198 |
0.028 |
1 |
2 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
±0.000 |
2.644 |
0.050 |
1 |
2 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
|
1.401 |
0.302 |
1 |
2 |
140 molecules.