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 |
C5H6 |
Propellane |
rCC |
1.596 |
±0.005 |
1.548 |
-0.048 |
2 |
5 |
ScH |
Scandium monohydride |
rScH |
1.775 |
±0.000 |
1.741 |
-0.034 |
1 |
2 |
CH3NH2 |
methyl amine |
rCN |
1.471 |
±0.003 |
1.441 |
-0.030 |
1 |
2 |
C5H8O |
Methyl cyclopropyl ketone |
rCH |
1.126 |
|
1.096 |
-0.030 |
3 |
7 |
NH3BF3 |
Amminetrifluoroboron |
rBN |
1.673 |
|
1.646 |
-0.027 |
1 |
2 |
C3F6 |
hexafluoropropene |
rCF |
1.329 |
±0.003 |
1.302 |
-0.027 |
1 |
4 |
CrH |
Chromium hydride |
rHCr |
1.655 |
±0.001 |
1.629 |
-0.026 |
1 |
2 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
±0.000 |
2.239 |
-0.025 |
1 |
2 |
CH3OC2H5 |
Ethane, methoxy- |
rCO |
1.415 |
±0.005 |
1.392 |
-0.023 |
1 |
2 |
C4H6 |
Bicyclo[1.1.0]butane |
rCC |
1.497 |
|
1.474 |
-0.023 |
1 |
2 |
C4H8O2 |
Ethyl acetate |
rCC |
1.508 |
|
1.485 |
-0.023 |
1 |
2 |
C5H6 |
Propellane |
rCC |
1.525 |
±0.002 |
1.502 |
-0.023 |
1 |
2 |
CH2CHCH2CH3 |
1-Butene |
rCC |
1.536 |
|
1.514 |
-0.022 |
1 |
2 |
C4H8O2 |
Ethyl acetate |
rCC |
1.515 |
|
1.493 |
-0.022 |
5 |
6 |
CH3CH2CH2CH3 |
Butane |
rCC |
1.531 |
|
1.509 |
-0.022 |
1 |
2 |
C5H8 |
Ethenylcyclopropane |
rCC |
1.475 |
|
1.454 |
-0.021 |
1 |
2 |
C5H8O |
Methyl cyclopropyl ketone |
rCC |
1.510 |
|
1.489 |
-0.021 |
2 |
3 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
|
1.391 |
-0.021 |
1 |
2 |
C10H8 |
Azulene |
rC:C |
1.414 |
|
1.396 |
-0.019 |
7 |
9 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
|
1.313 |
-0.017 |
1 |
2 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
|
1.337 |
-0.017 |
1 |
2 |
NaH |
sodium hydride |
rNaH |
1.887 |
±0.000 |
1.870 |
-0.016 |
1 |
2 |
CH2CHCH2CH3 |
1-Butene |
rCC |
1.493 |
|
1.480 |
-0.013 |
2 |
3 |
CH3CH2CH2CH3 |
Butane |
rCH |
1.117 |
|
1.105 |
-0.012 |
1 |
5 |
C10H8 |
Azulene |
rC:C |
1.398 |
|
1.387 |
-0.011 |
1 |
3 |
C2H |
Ethynyl radical |
rC#C |
1.217 |
|
1.206 |
-0.011 |
1 |
2 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
|
2.424 |
-0.011 |
1 |
2 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
±0.000 |
2.350 |
-0.011 |
1 |
2 |
C3H3NO |
Oxazole |
rCO |
1.370 |
±0.002 |
1.359 |
-0.010 |
1 |
5 |
LiOH |
lithium hydroxide |
rOH |
0.969 |
|
0.959 |
-0.010 |
1 |
3 |
C4H8O2 |
Ethyl acetate |
rCH |
1.105 |
|
1.095 |
-0.010 |
1 |
7 |
C3H6 |
Cyclopropane |
rCC |
1.501 |
|
1.491 |
-0.010 |
1 |
2 |
C10H8 |
Azulene |
rC:C |
1.405 |
±0.001 |
1.395 |
-0.010 |
2 |
9 |
CH3OC2H5 |
Ethane, methoxy- |
rCO |
1.407 |
±0.004 |
1.399 |
-0.008 |
2 |
3 |
C3H3NO |
Oxazole |
rCO |
1.357 |
±0.003 |
1.349 |
-0.008 |
1 |
2 |
B2H6 |
Diborane |
rBH |
1.320 |
|
1.312 |
-0.008 |
1 |
3 |
C10H8 |
naphthalene |
rC:C |
1.410 |
|
1.403 |
-0.007 |
2 |
3 |
FNO2 |
Nitryl fluoride |
rN=O |
1.180 |
±0.005 |
1.173 |
-0.007 |
1 |
3 |
NO |
Nitric oxide |
rN=O |
1.154 |
±0.000 |
1.147 |
-0.006 |
1 |
2 |
N3 |
azide radical |
rNN |
1.181 |
|
1.175 |
-0.006 |
1 |
2 |
CN |
Cyano radical |
rC#N |
1.172 |
|
1.167 |
-0.005 |
1 |
2 |
NSe |
Nitrogen monoselenide |
rN=Se |
1.652 |
|
1.647 |
-0.005 |
1 |
2 |
C5H8 |
Ethenylcyclopropane |
rCH |
1.099 |
|
1.094 |
-0.005 |
1 |
6 |
CSe2 |
Carbon diselenide |
rC=Se |
1.692 |
±0.000 |
1.687 |
-0.005 |
1 |
2 |
C4H8O2 |
Ethyl acetate |
rCO |
1.345 |
|
1.342 |
-0.003 |
2 |
3 |
CN- |
cyanide anion |
rC#N |
1.177 |
±0.004 |
1.174 |
-0.003 |
1 |
2 |
BF |
Boron monofluoride |
rBF |
1.267 |
±0.000 |
1.264 |
-0.003 |
1 |
2 |
GaAs |
Gallium arsenide |
rGa#As |
2.530 |
±0.020 |
2.527 |
-0.003 |
1 |
2 |
NO+ |
nitric oxide cation |
rN=O |
1.066 |
|
1.063 |
-0.003 |
1 |
2 |
B2H6 |
Diborane |
rBH |
1.200 |
|
1.197 |
-0.003 |
1 |
5 |
NaF |
sodium fluoride |
rNaF |
1.926 |
±0.000 |
1.924 |
-0.002 |
1 |
2 |
C10H8 |
Azulene |
rC:C |
1.484 |
|
1.482 |
-0.002 |
7 |
8 |
O2 |
Oxygen diatomic |
rO=O |
1.208 |
|
1.206 |
-0.002 |
1 |
2 |
BN |
boron nitride |
rB=N |
1.325 |
|
1.323 |
-0.002 |
1 |
2 |
N2 |
Nitrogen diatomic |
rN#N |
1.098 |
|
1.096 |
-0.001 |
1 |
2 |
C2H2 |
Acetylene |
rC#C |
1.203 |
|
1.202 |
0.000 |
1 |
2 |
CO+ |
carbon monoxide cation |
rC=O |
1.115 |
±0.000 |
1.115 |
0.000 |
1 |
2 |
H2CS |
Thioformaldehyde |
rC=S |
1.611 |
|
1.611 |
0.000 |
1 |
2 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
±0.003 |
1.696 |
0.000 |
1 |
2 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
|
1.718 |
0.000 |
1 |
2 |
CO |
Carbon monoxide |
rC#O |
1.128 |
±0.000 |
1.129 |
0.000 |
1 |
2 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
|
1.723 |
0.001 |
1 |
2 |
C3F6 |
hexafluoropropene |
rC=C |
1.329 |
±0.003 |
1.330 |
0.001 |
1 |
2 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
|
1.583 |
0.002 |
1 |
2 |
CH3NH2 |
methyl amine |
rNH |
1.018 |
±0.001 |
1.020 |
0.002 |
2 |
6 |
BO |
boron monoxide |
rB=O |
1.205 |
|
1.207 |
0.002 |
1 |
2 |
CH2PH |
Phosphaethene |
rCH |
1.090 |
±0.015 |
1.093 |
0.003 |
1 |
3 |
C10H8 |
Azulene |
rC:C |
1.377 |
|
1.380 |
0.003 |
5 |
7 |
BF3 |
Borane, trifluoro- |
rBF |
1.307 |
|
1.310 |
0.003 |
1 |
2 |
CH2 |
Methylene |
rCH |
1.085 |
|
1.088 |
0.003 |
1 |
2 |
HOBr |
Hypobromous acid |
rBrO |
1.834 |
|
1.838 |
0.004 |
2 |
3 |
C2 |
Carbon diatomic |
rC=C |
1.243 |
|
1.246 |
0.004 |
1 |
2 |
C3H6O |
2-Propen-1-ol |
rCH |
1.091 |
±0.010 |
1.095 |
0.004 |
3 |
9 |
CH2PH |
Phosphaethene |
rCH |
1.090 |
±0.015 |
1.094 |
0.004 |
1 |
4 |
C4H8O2 |
Ethyl acetate |
rC=O |
1.203 |
|
1.207 |
0.004 |
2 |
4 |
HSe |
Selenium monohydride |
rSeH |
1.475 |
±0.010 |
1.479 |
0.004 |
1 |
2 |
C3H6O |
2-Propen-1-ol |
rCH |
1.092 |
±0.010 |
1.097 |
0.005 |
2 |
7 |
HClO4 |
perchloric acid |
rOH |
0.980 |
|
0.985 |
0.005 |
3 |
6 |
NH4+ |
ammonium cation |
rHN |
1.029 |
±0.000 |
1.034 |
0.006 |
1 |
2 |
C5H8O |
Cyclopentanone |
rCC |
1.504 |
|
1.510 |
0.006 |
2 |
3 |
AlC |
Aluminum carbide |
rC=Al |
1.955 |
|
1.961 |
0.006 |
1 |
2 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.093 |
±0.006 |
1.099 |
0.006 |
4 |
8 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
|
1.631 |
0.006 |
1 |
2 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
±0.000 |
2.170 |
0.007 |
1 |
2 |
HCCl |
Chloromethylene |
rCH |
1.119 |
±0.036 |
1.126 |
0.007 |
1 |
3 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.094 |
±0.005 |
1.101 |
0.007 |
4 |
10 |
C3H8 |
Propane |
rCH |
1.096 |
|
1.103 |
0.007 |
1 |
4 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.092 |
±0.007 |
1.099 |
0.007 |
4 |
11 |
CH3NO |
nitrosomethane |
rCH |
1.094 |
|
1.102 |
0.008 |
1 |
4 |
C4H8 |
cyclobutane |
rCH |
1.093 |
|
1.101 |
0.008 |
1 |
5 |
C3H6 |
Cyclopropane |
rCH |
1.083 |
|
1.091 |
0.008 |
1 |
4 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCH |
1.082 |
±0.001 |
1.090 |
0.008 |
2 |
5 |
C4H8 |
cyclobutane |
rCH |
1.091 |
|
1.099 |
0.008 |
1 |
6 |
GeS |
Germanium monosulfide |
rS=Ge |
2.012 |
±0.000 |
2.021 |
0.009 |
1 |
2 |
C3H6O |
2-Propen-1-ol |
rCH |
1.102 |
±0.020 |
1.111 |
0.009 |
1 |
6 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
±0.006 |
1.786 |
0.009 |
1 |
4 |
SiH2Cl2 |
dichlorosilane |
rSiH |
1.480 |
±0.015 |
1.489 |
0.009 |
1 |
2 |
CH4 |
Methane |
rCH |
1.087 |
±0.001 |
1.096 |
0.009 |
1 |
2 |
P2 |
Phosphorus diatomic |
rP#P |
1.893 |
|
1.904 |
0.010 |
1 |
2 |
C2H2 |
Acetylene |
rCH |
1.063 |
|
1.073 |
0.010 |
1 |
3 |
C10H8 |
Azulene |
rCH |
1.084 |
|
1.094 |
0.010 |
4 |
14 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
±0.000 |
1.331 |
0.010 |
1 |
2 |
C10H8 |
Azulene |
rCH |
1.080 |
|
1.090 |
0.010 |
9 |
17 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.089 |
±0.008 |
1.099 |
0.010 |
4 |
10 |
BH3 |
boron trihydride |
rBH |
1.190 |
|
1.201 |
0.011 |
1 |
2 |
GaF |
Gallium monofluoride |
rFGa |
1.774 |
±0.000 |
1.785 |
0.011 |
1 |
2 |
CH3NO |
nitrosomethane |
rCH |
1.092 |
|
1.103 |
0.011 |
1 |
5 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.099 |
±0.007 |
1.110 |
0.011 |
1 |
6 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
±0.002 |
2.089 |
0.012 |
1 |
2 |
C3H3NO |
Oxazole |
rCH |
1.075 |
±0.001 |
1.087 |
0.012 |
4 |
7 |
C3H3NO |
Oxazole |
rCH |
1.073 |
±0.001 |
1.085 |
0.012 |
5 |
8 |
OH- |
hydroxide anion |
rOH |
0.964 |
|
0.976 |
0.012 |
1 |
2 |
H2O |
Water |
rOH |
0.958 |
±0.000 |
0.970 |
0.012 |
1 |
2 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.088 |
±0.006 |
1.100 |
0.012 |
4 |
6 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.086 |
±0.010 |
1.098 |
0.012 |
1 |
5 |
BeO |
beryllium oxide |
rBe=O |
1.331 |
|
1.343 |
0.012 |
1 |
2 |
C3H3NO |
Oxazole |
rCH |
1.075 |
±0.001 |
1.087 |
0.012 |
2 |
6 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.100 |
±0.003 |
1.113 |
0.013 |
3 |
8 |
C3H6O |
2-Propen-1-ol |
rCH |
1.096 |
±0.030 |
1.110 |
0.014 |
1 |
5 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
±0.000 |
1.511 |
0.014 |
1 |
2 |
C3H6O |
2-Propen-1-ol |
rCH |
1.078 |
±0.010 |
1.092 |
0.014 |
3 |
8 |
B2 |
Boron diatomic |
rBB |
1.590 |
|
1.604 |
0.014 |
1 |
2 |
AsF |
Arsenic monofluoride |
rFAs |
1.736 |
±0.001 |
1.750 |
0.014 |
1 |
2 |
CH3CHFCH3 |
2-Fluoropropane |
rCH |
1.092 |
|
1.106 |
0.014 |
1 |
3 |
C10H8 |
Azulene |
rCH |
1.081 |
|
1.096 |
0.014 |
1 |
11 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
±0.000 |
1.609 |
0.014 |
1 |
2 |
H2Se |
Hydrogen selenide |
rSeH |
1.460 |
|
1.475 |
0.015 |
1 |
2 |
C10H8 |
Azulene |
rCH |
1.083 |
|
1.097 |
0.015 |
5 |
15 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
±0.000 |
2.036 |
0.016 |
1 |
2 |
HF |
Hydrogen fluoride |
rHF |
0.917 |
±0.000 |
0.932 |
0.016 |
1 |
2 |
SiH4 |
Silane |
rSiH |
1.480 |
±0.000 |
1.496 |
0.016 |
1 |
2 |
AsH3 |
Arsine |
rAsH |
1.511 |
±0.000 |
1.527 |
0.016 |
1 |
2 |
OH |
Hydroxyl radical |
rOH |
0.970 |
|
0.986 |
0.017 |
1 |
2 |
HOBr |
Hypobromous acid |
rOH |
0.961 |
|
0.978 |
0.017 |
1 |
2 |
CH3NH2 |
methyl amine |
rCH |
1.093 |
±0.000 |
1.110 |
0.017 |
1 |
3 |
PS |
phosphorus sulfide |
rP=S |
1.900 |
|
1.917 |
0.017 |
1 |
2 |
BeH2 |
beryllium dihydride |
rBeH |
1.326 |
±0.000 |
1.344 |
0.018 |
1 |
2 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
|
0.808 |
0.018 |
1 |
2 |
BeH |
beryllium monohydride |
rBeH |
1.343 |
|
1.361 |
0.019 |
1 |
2 |
HS+ |
sulfur monohydride cation |
rSH |
1.374 |
|
1.393 |
0.019 |
1 |
2 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
±0.003 |
2.052 |
0.019 |
1 |
4 |
HS- |
mercapto anion |
rSH |
1.343 |
|
1.363 |
0.019 |
1 |
2 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
±0.000 |
1.685 |
0.020 |
1 |
2 |
C2H3 |
vinyl |
rCH |
1.085 |
|
1.105 |
0.020 |
2 |
4 |
KrH+ |
Protonated Krypton |
rHKr |
1.421 |
±0.000 |
1.443 |
0.021 |
1 |
2 |
HO2 |
Hydroperoxy radical |
rOH |
0.971 |
|
0.992 |
0.022 |
1 |
3 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
±0.015 |
1.489 |
0.022 |
1 |
2 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
±0.000 |
2.152 |
0.022 |
1 |
2 |
HSSSH |
trisulfane |
rSS |
2.054 |
±0.000 |
2.076 |
0.022 |
1 |
2 |
HCl |
Hydrogen chloride |
rHCl |
1.275 |
±0.000 |
1.297 |
0.022 |
1 |
2 |
LiO |
lithium oxide |
rLiO |
1.688 |
|
1.711 |
0.023 |
1 |
2 |
BH |
Boron monohydride |
rBH |
1.232 |
|
1.256 |
0.023 |
1 |
2 |
H2 |
Hydrogen diatomic |
rHH |
0.741 |
|
0.765 |
0.024 |
1 |
2 |
HS |
Mercapto radical |
rSH |
1.341 |
|
1.365 |
0.024 |
1 |
2 |
LiF |
lithium fluoride |
rLiF |
1.564 |
±0.000 |
1.589 |
0.025 |
1 |
2 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
|
1.625 |
0.026 |
1 |
2 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
|
2.002 |
0.027 |
1 |
2 |
PO |
Phosphorus monoxide |
rP=O |
1.476 |
|
1.503 |
0.027 |
1 |
2 |
C3H5 |
Allyl radical |
rCH |
1.069 |
|
1.097 |
0.028 |
1 |
2 |
C2H |
Ethynyl radical |
rCH |
1.047 |
|
1.075 |
0.029 |
1 |
3 |
SiH3+ |
Silyl cation |
rSiH |
1.460 |
±0.010 |
1.490 |
0.030 |
1 |
2 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
|
2.703 |
0.030 |
1 |
2 |
HCl+ |
hydrogen chloride cation |
rHCl |
1.315 |
|
1.345 |
0.030 |
1 |
2 |
SiH |
Silylidyne |
rSiH |
1.520 |
|
1.551 |
0.031 |
1 |
2 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
|
1.637 |
0.032 |
1 |
2 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
±0.001 |
2.045 |
0.033 |
1 |
2 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
|
2.023 |
0.035 |
1 |
2 |
SO |
Sulfur monoxide |
rS=O |
1.481 |
|
1.517 |
0.036 |
1 |
2 |
F2SO |
Thionyl Fluoride |
rO=S |
1.413 |
±0.000 |
1.450 |
0.037 |
1 |
2 |
SiH+ |
silicon monohydride cation |
rSiH |
1.504 |
|
1.542 |
0.038 |
1 |
2 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
±0.003 |
1.634 |
0.038 |
1 |
3 |
HClO4 |
perchloric acid |
rO=Cl |
1.414 |
±0.001 |
1.455 |
0.041 |
1 |
2 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
|
1.756 |
0.042 |
1 |
3 |
C2H6O2S |
Dimethyl sulfone |
rS=O |
1.431 |
±0.004 |
1.475 |
0.044 |
1 |
2 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
|
1.493 |
0.045 |
5 |
6 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
±0.003 |
1.593 |
0.054 |
1 |
5 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
±0.000 |
1.641 |
0.055 |
1 |
3 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
±0.003 |
1.771 |
0.058 |
1 |
4 |
KH |
Potassium hydride |
rKH |
2.243 |
±0.001 |
2.303 |
0.061 |
1 |
2 |
HClO4 |
perchloric acid |
rO=Cl |
1.404 |
±0.001 |
1.466 |
0.062 |
1 |
4 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
±0.002 |
1.708 |
0.067 |
1 |
3 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
±0.001 |
1.157 |
0.077 |
1 |
2 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
±0.004 |
1.691 |
0.088 |
1 |
3 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
±0.000 |
2.168 |
0.166 |
1 |
2 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
±0.040 |
2.259 |
0.219 |
1 |
3 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
|
1.392 |
0.293 |
1 |
2 |
187 molecules.