Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
unc. |
Calculated |
Difference |
atom1 |
atom2 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
|
1.102 |
-0.428 |
5 |
13 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
±0.002 |
2.010 |
-0.068 |
1 |
2 |
PS |
phosphorus sulfide |
rP=S |
1.900 |
|
1.849 |
-0.051 |
1 |
2 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
±0.015 |
1.428 |
-0.039 |
1 |
2 |
CN |
Cyano radical |
rC#N |
1.172 |
|
1.142 |
-0.030 |
1 |
2 |
C2H |
Ethynyl radical |
rC#C |
1.217 |
|
1.194 |
-0.023 |
1 |
2 |
NH3BF3 |
Amminetrifluoroboron |
rBN |
1.673 |
|
1.651 |
-0.022 |
1 |
2 |
LiOH |
lithium hydroxide |
rOH |
0.969 |
|
0.949 |
-0.020 |
1 |
3 |
CO+ |
carbon monoxide cation |
rC=O |
1.115 |
±0.000 |
1.098 |
-0.017 |
1 |
2 |
NO |
Nitric oxide |
rN=O |
1.154 |
±0.000 |
1.139 |
-0.015 |
1 |
2 |
CH3CH2CH2CH3 |
Butane |
rCH |
1.117 |
|
1.104 |
-0.013 |
1 |
5 |
C3F6 |
hexafluoropropene |
rCF |
1.329 |
±0.003 |
1.318 |
-0.011 |
1 |
4 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
|
1.345 |
-0.009 |
1 |
2 |
HOCl |
hypochlorous acid |
rOH |
0.973 |
±0.002 |
0.966 |
-0.007 |
1 |
2 |
SiH2Cl2 |
dichlorosilane |
rSiH |
1.480 |
±0.015 |
1.474 |
-0.006 |
1 |
2 |
OCSe |
Carbonyl selenide |
rC=O |
1.159 |
|
1.153 |
-0.005 |
1 |
2 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
|
0.785 |
-0.005 |
1 |
2 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
±0.000 |
1.316 |
-0.004 |
1 |
2 |
NSe |
Nitrogen monoselenide |
rN=Se |
1.652 |
|
1.649 |
-0.003 |
1 |
2 |
CH3CH2CHO |
Propanal |
rCH |
1.103 |
|
1.100 |
-0.003 |
1 |
6 |
HSe |
Selenium monohydride |
rSeH |
1.475 |
±0.010 |
1.472 |
-0.003 |
1 |
2 |
NO+ |
nitric oxide cation |
rN=O |
1.066 |
|
1.063 |
-0.003 |
1 |
2 |
NH4+ |
ammonium cation |
rHN |
1.029 |
±0.000 |
1.026 |
-0.003 |
1 |
2 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
±0.000 |
2.262 |
-0.003 |
1 |
2 |
C5H6 |
Propellane |
rCC |
1.596 |
±0.005 |
1.594 |
-0.002 |
2 |
5 |
CH2NH |
Methanimine |
rCH |
1.103 |
|
1.101 |
-0.002 |
1 |
3 |
N3 |
azide radical |
rNN |
1.181 |
|
1.180 |
-0.002 |
1 |
2 |
B2H6 |
Diborane |
rBH |
1.200 |
|
1.199 |
-0.001 |
1 |
5 |
CH3NH2 |
methyl amine |
rNH |
1.018 |
±0.001 |
1.018 |
-0.001 |
2 |
6 |
CH3CH2CHO |
Propanal |
rCH |
1.115 |
|
1.115 |
0.000 |
3 |
10 |
FNO2 |
Nitryl fluoride |
rN=O |
1.180 |
±0.005 |
1.180 |
0.000 |
1 |
3 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
±0.000 |
1.292 |
0.000 |
1 |
2 |
CH3CH2CHO |
Propanal |
rCH |
1.105 |
|
1.105 |
0.000 |
2 |
8 |
LiNH2 |
lithium amide |
rLiN |
1.736 |
±0.003 |
1.736 |
0.000 |
1 |
2 |
BO |
boron monoxide |
rB=O |
1.205 |
|
1.205 |
0.001 |
1 |
2 |
CH3CHO |
Acetaldehyde |
rCH |
1.114 |
|
1.115 |
0.001 |
1 |
4 |
OH- |
hydroxide anion |
rOH |
0.964 |
|
0.965 |
0.001 |
1 |
2 |
CH3NH2 |
methyl amine |
rCN |
1.471 |
±0.003 |
1.472 |
0.001 |
1 |
2 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
|
1.413 |
0.002 |
1 |
2 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
±0.001 |
1.083 |
0.002 |
1 |
2 |
CH2CO |
Ketene |
rC=O |
1.162 |
|
1.165 |
0.003 |
2 |
3 |
KrH+ |
Protonated Krypton |
rHKr |
1.421 |
±0.000 |
1.424 |
0.003 |
1 |
2 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
±0.001 |
1.610 |
0.003 |
1 |
2 |
HS+ |
sulfur monohydride cation |
rSH |
1.374 |
|
1.378 |
0.003 |
1 |
2 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
|
1.628 |
0.003 |
1 |
2 |
H2O |
Water |
rOH |
0.958 |
±0.000 |
0.961 |
0.003 |
1 |
2 |
C5H6 |
Propellane |
rCC |
1.525 |
±0.002 |
1.529 |
0.004 |
1 |
2 |
HBr+ |
hydrogen bromide cation |
rHBr |
1.448 |
|
1.452 |
0.004 |
1 |
2 |
CH3CCH |
propyne |
rCH |
1.096 |
|
1.100 |
0.004 |
1 |
5 |
NO- |
nitric oxide anion |
rN=O |
1.258 |
±0.010 |
1.262 |
0.004 |
1 |
2 |
CH3CH2CHO |
Propanal |
rCH |
1.096 |
|
1.100 |
0.004 |
1 |
5 |
CO |
Carbon monoxide |
rC#O |
1.128 |
±0.000 |
1.132 |
0.004 |
1 |
2 |
CH2CO |
Ketene |
rCH |
1.083 |
|
1.087 |
0.004 |
1 |
4 |
OH |
Hydroxyl radical |
rOH |
0.970 |
|
0.974 |
0.005 |
1 |
2 |
CH2CHCH2CH3 |
1-Butene |
rCC |
1.536 |
|
1.541 |
0.005 |
1 |
2 |
CH3CH2CH2CH3 |
Butane |
rCC |
1.531 |
|
1.536 |
0.005 |
1 |
2 |
CH3CH2CHO |
Propanal |
rCC |
1.509 |
|
1.514 |
0.005 |
2 |
3 |
CH3NO |
nitrosomethane |
rCH |
1.094 |
|
1.100 |
0.006 |
1 |
4 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
|
1.587 |
0.006 |
1 |
2 |
CH3CHS |
Thioacetaldehyde |
rCH |
1.098 |
|
1.104 |
0.006 |
2 |
6 |
B2H6 |
Diborane |
rBH |
1.320 |
|
1.326 |
0.006 |
1 |
3 |
LiF |
lithium fluoride |
rLiF |
1.564 |
±0.000 |
1.570 |
0.006 |
1 |
2 |
SiH3Cl |
chlorosilane |
rSiH |
1.475 |
|
1.481 |
0.006 |
1 |
3 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
|
1.101 |
0.006 |
1 |
4 |
SCSe |
Carbon sulfide selenide |
rC=Se |
1.695 |
±0.002 |
1.701 |
0.006 |
1 |
3 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.093 |
±0.006 |
1.099 |
0.006 |
4 |
8 |
HBr |
hydrogen bromide |
rHBr |
1.414 |
±0.000 |
1.421 |
0.007 |
1 |
2 |
SiH4 |
Silane |
rSiH |
1.480 |
±0.000 |
1.487 |
0.007 |
1 |
2 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.094 |
±0.005 |
1.101 |
0.007 |
4 |
10 |
H2Se |
Hydrogen selenide |
rSeH |
1.460 |
|
1.467 |
0.007 |
1 |
2 |
C3H8 |
Propane |
rCH |
1.096 |
|
1.103 |
0.007 |
1 |
4 |
NH2SH |
Thiohydroxylamine |
rSH |
1.344 |
±0.029 |
1.351 |
0.007 |
2 |
3 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCH |
1.082 |
±0.001 |
1.089 |
0.007 |
2 |
5 |
C4H8 |
cyclobutane |
rCH |
1.093 |
|
1.101 |
0.007 |
1 |
5 |
CH2Cl2 |
Methylene chloride |
rCH |
1.085 |
±0.002 |
1.092 |
0.007 |
1 |
2 |
GeH |
germylidene |
rGeH |
1.588 |
|
1.595 |
0.007 |
1 |
2 |
CH3CH2CHO |
Propanal |
rCC |
1.523 |
|
1.530 |
0.007 |
1 |
2 |
CH3CHS |
Thioacetaldehyde |
rCH |
1.090 |
|
1.098 |
0.008 |
2 |
5 |
C4H8 |
cyclobutane |
rCH |
1.091 |
|
1.099 |
0.008 |
1 |
6 |
CH3CH2SH |
ethanethiol |
rCH |
1.090 |
|
1.098 |
0.008 |
2 |
7 |
N2 |
Nitrogen diatomic |
rN#N |
1.098 |
|
1.106 |
0.009 |
1 |
2 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
|
1.101 |
0.009 |
1 |
5 |
CH3NO |
nitrosomethane |
rCH |
1.092 |
|
1.101 |
0.009 |
1 |
5 |
C3H4 |
cyclopropene |
rCH |
1.088 |
|
1.097 |
0.009 |
1 |
6 |
C3F6 |
hexafluoropropene |
rC=C |
1.329 |
±0.003 |
1.338 |
0.009 |
1 |
2 |
MgH |
magnesium monohydride |
rMgH |
1.730 |
|
1.740 |
0.010 |
1 |
2 |
CH3CHS |
Thioacetaldehyde |
rCH |
1.089 |
|
1.099 |
0.010 |
1 |
4 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.092 |
|
1.102 |
0.010 |
1 |
3 |
SCSe |
Carbon sulfide selenide |
rC=S |
1.553 |
±0.002 |
1.563 |
0.010 |
1 |
2 |
SiH2F2 |
difluorosilane |
rSiH |
1.462 |
|
1.472 |
0.011 |
1 |
4 |
C4H6 |
Bicyclo[1.1.0]butane |
rCC |
1.497 |
|
1.508 |
0.011 |
1 |
2 |
HNCNH |
diiminomethane |
rC=N |
1.224 |
±0.001 |
1.235 |
0.011 |
1 |
2 |
CH3CHO |
Acetaldehyde |
rCH |
1.086 |
|
1.098 |
0.012 |
2 |
5 |
CH4 |
Methane |
rCH |
1.087 |
±0.001 |
1.099 |
0.012 |
1 |
2 |
CH3Br |
methyl bromide |
rCH |
1.082 |
±0.001 |
1.095 |
0.012 |
1 |
3 |
C3H4 |
cyclopropene |
rCH |
1.072 |
|
1.084 |
0.012 |
2 |
4 |
CH3CCH |
propyne |
rCH |
1.060 |
|
1.072 |
0.012 |
3 |
4 |
SiH3+ |
Silyl cation |
rSiH |
1.460 |
±0.010 |
1.473 |
0.013 |
1 |
2 |
HCl+ |
hydrogen chloride cation |
rHCl |
1.315 |
|
1.327 |
0.013 |
1 |
2 |
CH3CSNH2 |
Ethanethioamide |
rC=S |
1.647 |
±0.002 |
1.660 |
0.013 |
1 |
2 |
CH3NH2 |
methyl amine |
rCH |
1.093 |
±0.000 |
1.106 |
0.013 |
1 |
3 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
±0.001 |
1.653 |
0.013 |
1 |
2 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.088 |
±0.006 |
1.101 |
0.013 |
4 |
6 |
CF |
Fluoromethylidyne |
rCF |
1.276 |
|
1.290 |
0.013 |
1 |
2 |
HS- |
mercapto anion |
rSH |
1.343 |
|
1.357 |
0.013 |
1 |
2 |
H2CS |
Thioformaldehyde |
rC=S |
1.611 |
|
1.624 |
0.014 |
1 |
2 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
±0.005 |
1.090 |
0.014 |
1 |
3 |
C2H3 |
vinyl |
rCH |
1.085 |
|
1.099 |
0.014 |
2 |
4 |
C2H2+ |
acetylene cation |
rC=C |
1.253 |
±0.001 |
1.266 |
0.014 |
1 |
2 |
SiH+ |
silicon monohydride cation |
rSiH |
1.504 |
|
1.518 |
0.014 |
1 |
2 |
C3O2 |
Carbon suboxide |
rC=O |
1.146 |
|
1.160 |
0.014 |
2 |
4 |
OCSe |
Carbonyl selenide |
rC=Se |
1.709 |
|
1.723 |
0.014 |
1 |
3 |
BH |
Boron monohydride |
rBH |
1.232 |
|
1.248 |
0.015 |
1 |
2 |
CH3Br |
methyl bromide |
rCBr |
1.934 |
±0.000 |
1.950 |
0.016 |
1 |
2 |
PH |
phosphorus monohydride |
rPH |
1.422 |
|
1.438 |
0.016 |
1 |
2 |
CH2CHCH2CH3 |
1-Butene |
rCC |
1.493 |
|
1.511 |
0.018 |
2 |
3 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
±0.006 |
1.795 |
0.018 |
1 |
4 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
±0.002 |
1.786 |
0.019 |
1 |
4 |
GeS |
Germanium monosulfide |
rS=Ge |
2.012 |
±0.000 |
2.033 |
0.020 |
1 |
2 |
SO+ |
sulfur monoxide cation |
rO=S |
1.424 |
|
1.446 |
0.022 |
1 |
2 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
±0.000 |
1.781 |
0.022 |
1 |
2 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
±0.000 |
1.688 |
0.022 |
1 |
2 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
±0.000 |
2.045 |
0.025 |
1 |
2 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
±0.000 |
1.522 |
0.025 |
1 |
2 |
C2H |
Ethynyl radical |
rCH |
1.047 |
|
1.074 |
0.027 |
1 |
3 |
OPCl |
Phosphorus oxychloride |
rP=O |
1.462 |
±0.011 |
1.490 |
0.028 |
1 |
2 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
±0.001 |
1.726 |
0.029 |
1 |
3 |
PO |
Phosphorus monoxide |
rP=O |
1.476 |
|
1.505 |
0.029 |
1 |
2 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
±0.003 |
1.743 |
0.030 |
1 |
4 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
|
2.468 |
0.033 |
1 |
2 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
±0.000 |
2.205 |
0.035 |
1 |
2 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
±0.003 |
1.631 |
0.035 |
1 |
3 |
C3O2 |
Carbon suboxide |
rC=C |
1.251 |
|
1.288 |
0.037 |
1 |
2 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
±0.003 |
1.684 |
0.038 |
1 |
2 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
±0.000 |
1.667 |
0.039 |
1 |
2 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
±0.000 |
2.137 |
0.041 |
1 |
2 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
|
1.755 |
0.041 |
1 |
3 |
S2 |
Sulfur diatomic |
rS=S |
1.889 |
|
1.933 |
0.044 |
1 |
2 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
±0.003 |
1.585 |
0.046 |
1 |
5 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
±0.003 |
1.591 |
0.046 |
1 |
4 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
±0.003 |
2.082 |
0.049 |
1 |
4 |
C2H6O2S |
Dimethyl sulfone |
rS=O |
1.431 |
±0.004 |
1.481 |
0.050 |
1 |
2 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
|
2.101 |
0.050 |
1 |
2 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
±0.004 |
2.112 |
0.053 |
1 |
3 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
|
1.633 |
0.053 |
1 |
2 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
|
1.659 |
0.055 |
1 |
2 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
±0.000 |
1.666 |
0.056 |
1 |
2 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
±0.000 |
2.193 |
0.057 |
1 |
2 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
±0.004 |
1.661 |
0.058 |
1 |
3 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
|
1.950 |
0.058 |
1 |
2 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
|
2.340 |
0.059 |
1 |
2 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
|
2.037 |
0.062 |
1 |
2 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
|
2.366 |
0.071 |
1 |
2 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
|
1.417 |
0.318 |
1 |
2 |
154 molecules.