Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
unc. |
Calculated |
Difference |
atom1 |
atom2 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
±0.002 |
2.001 |
-0.076 |
1 |
2 |
ScH |
Scandium monohydride |
rScH |
1.775 |
±0.000 |
1.733 |
-0.043 |
1 |
2 |
C2H |
Ethynyl radical |
rC#C |
1.217 |
|
1.179 |
-0.037 |
1 |
2 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
±0.000 |
2.231 |
-0.034 |
1 |
2 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
|
1.691 |
-0.031 |
1 |
2 |
GaAs |
Gallium arsenide |
rGa#As |
2.530 |
±0.020 |
2.501 |
-0.029 |
1 |
2 |
BeH |
beryllium monohydride |
rBeH |
1.343 |
|
1.318 |
-0.024 |
1 |
2 |
CH3CH2CH2CH3 |
Butane |
rCH |
1.117 |
|
1.094 |
-0.023 |
1 |
5 |
HSe |
Selenium monohydride |
rSeH |
1.475 |
±0.010 |
1.455 |
-0.020 |
1 |
2 |
GeH |
germylidene |
rGeH |
1.588 |
|
1.569 |
-0.019 |
1 |
2 |
LiOH |
lithium hydroxide |
rOH |
0.969 |
|
0.951 |
-0.019 |
1 |
3 |
HCCl |
Chloromethylene |
rCH |
1.119 |
±0.036 |
1.101 |
-0.018 |
1 |
3 |
CO+ |
carbon monoxide cation |
rC=O |
1.115 |
±0.000 |
1.097 |
-0.018 |
1 |
2 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
±0.000 |
1.304 |
-0.016 |
1 |
2 |
B2H6 |
Diborane |
rBH |
1.200 |
|
1.184 |
-0.016 |
1 |
5 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
|
2.420 |
-0.015 |
1 |
2 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
|
0.776 |
-0.014 |
1 |
2 |
CH2NH |
Methanimine |
rCH |
1.103 |
|
1.089 |
-0.014 |
1 |
3 |
AsH3 |
Arsine |
rAsH |
1.511 |
±0.000 |
1.497 |
-0.014 |
1 |
2 |
KrH+ |
Protonated Krypton |
rHKr |
1.421 |
±0.000 |
1.407 |
-0.014 |
1 |
2 |
NO |
Nitric oxide |
rN=O |
1.154 |
±0.000 |
1.140 |
-0.013 |
1 |
2 |
HBr+ |
hydrogen bromide cation |
rHBr |
1.448 |
|
1.435 |
-0.013 |
1 |
2 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
±0.000 |
1.279 |
-0.013 |
1 |
2 |
SiH2Cl2 |
dichlorosilane |
rSiH |
1.480 |
±0.015 |
1.468 |
-0.012 |
1 |
2 |
CH2 |
Methylene |
rCH |
1.085 |
|
1.073 |
-0.012 |
1 |
2 |
HS+ |
sulfur monohydride cation |
rSH |
1.374 |
|
1.363 |
-0.012 |
1 |
2 |
B2H6 |
Diborane |
rBH |
1.320 |
|
1.308 |
-0.012 |
1 |
3 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
|
1.343 |
-0.011 |
1 |
2 |
CH2PH |
Phosphaethene |
rCH |
1.090 |
±0.015 |
1.079 |
-0.011 |
1 |
3 |
NH3BF3 |
Amminetrifluoroboron |
rBN |
1.673 |
|
1.662 |
-0.011 |
1 |
2 |
BH |
Boron monohydride |
rBH |
1.232 |
|
1.222 |
-0.010 |
1 |
2 |
H2Se |
Hydrogen selenide |
rSeH |
1.460 |
|
1.450 |
-0.010 |
1 |
2 |
CH3CHO |
Acetaldehyde |
rCH |
1.114 |
|
1.104 |
-0.010 |
1 |
4 |
HBr |
hydrogen bromide |
rHBr |
1.414 |
±0.000 |
1.405 |
-0.010 |
1 |
2 |
NaH |
sodium hydride |
rNaH |
1.887 |
±0.000 |
1.877 |
-0.010 |
1 |
2 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
|
1.708 |
-0.009 |
1 |
2 |
CH3CH2CH2CH3 |
Butane |
rCC |
1.531 |
|
1.522 |
-0.009 |
1 |
2 |
CH2PH |
Phosphaethene |
rCH |
1.090 |
±0.015 |
1.081 |
-0.009 |
1 |
4 |
MgH |
magnesium monohydride |
rMgH |
1.730 |
|
1.721 |
-0.009 |
1 |
2 |
C5H6 |
Propellane |
rCC |
1.525 |
±0.002 |
1.517 |
-0.008 |
1 |
2 |
BeH2 |
beryllium dihydride |
rBeH |
1.326 |
±0.000 |
1.319 |
-0.008 |
1 |
2 |
CH2CO |
Ketene |
rCH |
1.083 |
|
1.075 |
-0.007 |
1 |
4 |
BN |
boron nitride |
rB=N |
1.325 |
|
1.318 |
-0.007 |
1 |
2 |
NH4+ |
ammonium cation |
rHN |
1.029 |
±0.000 |
1.022 |
-0.007 |
1 |
2 |
HOCl |
hypochlorous acid |
rOH |
0.973 |
±0.002 |
0.966 |
-0.007 |
1 |
2 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
|
1.324 |
-0.007 |
1 |
2 |
HOBr |
Hypobromous acid |
rBrO |
1.834 |
|
1.827 |
-0.007 |
2 |
3 |
CH3CCH |
propyne |
rCH |
1.096 |
|
1.089 |
-0.007 |
1 |
5 |
CH3NH2 |
methyl amine |
rCN |
1.471 |
±0.003 |
1.465 |
-0.006 |
1 |
2 |
CH3NH2 |
methyl amine |
rNH |
1.018 |
±0.001 |
1.012 |
-0.006 |
2 |
6 |
BH3 |
boron trihydride |
rBH |
1.190 |
|
1.184 |
-0.006 |
1 |
2 |
C2H2ClF |
1-chloro-1-fluoroethylene |
rCH |
1.082 |
±0.001 |
1.076 |
-0.006 |
2 |
5 |
C2H2 |
Acetylene |
rCH |
1.063 |
|
1.058 |
-0.005 |
1 |
3 |
NH2SH |
Thiohydroxylamine |
rSH |
1.344 |
±0.029 |
1.339 |
-0.005 |
2 |
3 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
|
1.090 |
-0.005 |
1 |
4 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
±0.000 |
1.590 |
-0.005 |
1 |
2 |
CH3NO |
nitrosomethane |
rCH |
1.094 |
|
1.089 |
-0.005 |
1 |
4 |
N3 |
azide radical |
rNN |
1.181 |
|
1.176 |
-0.005 |
1 |
2 |
CH3Br |
methyl bromide |
rCBr |
1.934 |
±0.000 |
1.929 |
-0.005 |
1 |
2 |
C3H6 |
Cyclopropane |
rCH |
1.083 |
|
1.079 |
-0.004 |
1 |
4 |
CH2Cl2 |
Methylene chloride |
rCH |
1.085 |
±0.002 |
1.081 |
-0.004 |
1 |
2 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
±0.005 |
1.072 |
-0.004 |
1 |
3 |
LiNH2 |
lithium amide |
rLiN |
1.736 |
±0.003 |
1.732 |
-0.004 |
1 |
2 |
C3H4 |
cyclopropene |
rCH |
1.088 |
|
1.084 |
-0.004 |
1 |
6 |
C5H6 |
Propellane |
rCC |
1.596 |
±0.005 |
1.593 |
-0.003 |
2 |
5 |
C3H8 |
Propane |
rCH |
1.096 |
|
1.093 |
-0.003 |
1 |
4 |
C4H8 |
cyclobutane |
rCH |
1.093 |
|
1.091 |
-0.003 |
1 |
5 |
C4H6 |
Bicyclo[1.1.0]butane |
rCC |
1.497 |
|
1.494 |
-0.003 |
1 |
2 |
C4H8 |
cyclobutane |
rCH |
1.091 |
|
1.088 |
-0.003 |
1 |
6 |
CH3CH2SH |
ethanethiol |
rCH |
1.090 |
|
1.088 |
-0.002 |
2 |
7 |
C3H3NO |
Oxazole |
rCH |
1.075 |
±0.001 |
1.073 |
-0.002 |
4 |
7 |
CH3NO |
nitrosomethane |
rCH |
1.092 |
|
1.090 |
-0.002 |
1 |
5 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
±0.000 |
2.169 |
-0.002 |
1 |
2 |
OCSe |
Carbonyl selenide |
rC=Se |
1.709 |
|
1.707 |
-0.002 |
1 |
3 |
CH3CCH |
propyne |
rCH |
1.060 |
|
1.058 |
-0.002 |
3 |
4 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
|
1.090 |
-0.002 |
1 |
5 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
±0.001 |
1.079 |
-0.002 |
1 |
2 |
SiH3Cl |
chlorosilane |
rSiH |
1.475 |
|
1.474 |
-0.001 |
1 |
3 |
C3H3NO |
Oxazole |
rCH |
1.073 |
±0.001 |
1.072 |
-0.001 |
5 |
8 |
HCl+ |
hydrogen chloride cation |
rHCl |
1.315 |
|
1.313 |
-0.001 |
1 |
2 |
HCCl |
Chloromethylene |
rCCl |
1.696 |
±0.003 |
1.695 |
-0.001 |
1 |
2 |
HS |
Mercapto radical |
rSH |
1.341 |
|
1.340 |
-0.001 |
1 |
2 |
C2H2+ |
acetylene cation |
rC=C |
1.253 |
±0.001 |
1.252 |
-0.001 |
1 |
2 |
C3H3NO |
Oxazole |
rCH |
1.075 |
±0.001 |
1.074 |
-0.001 |
2 |
6 |
PH |
phosphorus monohydride |
rPH |
1.422 |
|
1.421 |
-0.001 |
1 |
2 |
C3H4 |
cyclopropene |
rCH |
1.072 |
|
1.072 |
0.000 |
2 |
4 |
SiH4 |
Silane |
rSiH |
1.480 |
±0.000 |
1.480 |
0.000 |
1 |
2 |
HCl |
Hydrogen chloride |
rHCl |
1.275 |
±0.000 |
1.275 |
0.000 |
1 |
2 |
HS- |
mercapto anion |
rSH |
1.343 |
|
1.343 |
0.000 |
1 |
2 |
H2 |
Hydrogen diatomic |
rHH |
0.741 |
|
0.742 |
0.000 |
1 |
2 |
OH |
Hydroxyl radical |
rOH |
0.970 |
|
0.970 |
0.000 |
1 |
2 |
CH4 |
Methane |
rCH |
1.087 |
±0.001 |
1.087 |
0.000 |
1 |
2 |
CH3Br |
methyl bromide |
rCH |
1.082 |
±0.001 |
1.083 |
0.001 |
1 |
3 |
C3H3NO |
Oxazole |
rCO |
1.370 |
±0.002 |
1.370 |
0.001 |
1 |
5 |
C3H3NO |
Oxazole |
rCO |
1.357 |
±0.003 |
1.358 |
0.001 |
1 |
2 |
B2 |
Boron diatomic |
rBB |
1.590 |
|
1.591 |
0.001 |
1 |
2 |
CF |
Fluoromethylidyne |
rCF |
1.276 |
|
1.277 |
0.001 |
1 |
2 |
CHONH2 |
formamide |
rNH |
1.001 |
|
1.002 |
0.001 |
3 |
6 |
CH3NH2 |
methyl amine |
rCH |
1.093 |
±0.000 |
1.094 |
0.001 |
1 |
3 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
|
1.583 |
0.001 |
1 |
2 |
SiH3+ |
Silyl cation |
rSiH |
1.460 |
±0.010 |
1.461 |
0.001 |
1 |
2 |
CH3CHO |
Acetaldehyde |
rCH |
1.086 |
|
1.087 |
0.001 |
2 |
5 |
HO2 |
Hydroperoxy radical |
rOH |
0.971 |
|
0.972 |
0.002 |
1 |
3 |
SiH+ |
silicon monohydride cation |
rSiH |
1.504 |
|
1.506 |
0.002 |
1 |
2 |
SiH |
Silylidyne |
rSiH |
1.520 |
|
1.522 |
0.002 |
1 |
2 |
H2O |
Water |
rOH |
0.958 |
±0.000 |
0.960 |
0.002 |
1 |
2 |
C2H3 |
vinyl |
rCH |
1.085 |
|
1.088 |
0.003 |
2 |
4 |
BF |
Boron monofluoride |
rBF |
1.267 |
±0.000 |
1.269 |
0.003 |
1 |
2 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
±0.002 |
1.770 |
0.003 |
1 |
4 |
CHONH2 |
formamide |
rNH |
1.001 |
|
1.004 |
0.003 |
3 |
5 |
FNO2 |
Nitryl fluoride |
rN=O |
1.180 |
±0.005 |
1.184 |
0.004 |
1 |
3 |
SiH2F2 |
difluorosilane |
rSiH |
1.462 |
|
1.465 |
0.004 |
1 |
4 |
HF |
Hydrogen fluoride |
rHF |
0.917 |
±0.000 |
0.921 |
0.004 |
1 |
2 |
NSe |
Nitrogen monoselenide |
rN=Se |
1.652 |
|
1.656 |
0.004 |
1 |
2 |
C3H6 |
Cyclopropane |
rCC |
1.501 |
|
1.505 |
0.004 |
1 |
2 |
OH- |
hydroxide anion |
rOH |
0.964 |
|
0.968 |
0.004 |
1 |
2 |
HNCNH |
diiminomethane |
rC=N |
1.224 |
±0.001 |
1.228 |
0.004 |
1 |
2 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
±0.000 |
1.763 |
0.005 |
1 |
2 |
HOBr |
Hypobromous acid |
rOH |
0.961 |
|
0.966 |
0.005 |
1 |
2 |
LiO |
lithium oxide |
rLiO |
1.688 |
|
1.694 |
0.005 |
1 |
2 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
|
2.679 |
0.006 |
1 |
2 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
±0.000 |
2.027 |
0.006 |
1 |
2 |
F2 |
Fluorine diatomic |
rFF |
1.412 |
|
1.418 |
0.006 |
1 |
2 |
BF3 |
Borane, trifluoro- |
rBF |
1.307 |
|
1.314 |
0.007 |
1 |
2 |
C2H2 |
Acetylene |
rC#C |
1.203 |
|
1.210 |
0.008 |
1 |
2 |
AsF |
Arsenic monofluoride |
rFAs |
1.736 |
±0.001 |
1.744 |
0.008 |
1 |
2 |
C2H |
Ethynyl radical |
rCH |
1.047 |
|
1.055 |
0.008 |
1 |
3 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
|
2.289 |
0.008 |
1 |
2 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
±0.001 |
1.706 |
0.008 |
1 |
3 |
BO |
boron monoxide |
rB=O |
1.205 |
|
1.213 |
0.008 |
1 |
2 |
NH2CONH2 |
Urea |
rNH |
0.998 |
|
1.006 |
0.009 |
4 |
8 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
±0.001 |
1.648 |
0.009 |
1 |
2 |
H2CS |
Thioformaldehyde |
rC=S |
1.611 |
|
1.620 |
0.009 |
1 |
2 |
CH2CO |
Ketene |
rC=O |
1.162 |
|
1.171 |
0.009 |
2 |
3 |
SCSe |
Carbon sulfide selenide |
rC=Se |
1.695 |
±0.002 |
1.705 |
0.010 |
1 |
3 |
GaF |
Gallium monofluoride |
rFGa |
1.774 |
±0.000 |
1.785 |
0.010 |
1 |
2 |
CN- |
cyanide anion |
rC#N |
1.177 |
±0.004 |
1.188 |
0.011 |
1 |
2 |
N2 |
Nitrogen diatomic |
rN#N |
1.098 |
|
1.109 |
0.012 |
1 |
2 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
±0.000 |
2.372 |
0.012 |
1 |
2 |
OCSe |
Carbonyl selenide |
rC=O |
1.159 |
|
1.171 |
0.013 |
1 |
2 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
±0.000 |
1.678 |
0.013 |
1 |
2 |
CO |
Carbon monoxide |
rC#O |
1.128 |
±0.000 |
1.141 |
0.013 |
1 |
2 |
C3H5 |
Allyl radical |
rCH |
1.069 |
|
1.083 |
0.014 |
1 |
2 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
|
2.064 |
0.014 |
1 |
2 |
O2 |
Oxygen diatomic |
rO=O |
1.208 |
|
1.221 |
0.014 |
1 |
2 |
NaF |
sodium fluoride |
rNaF |
1.926 |
±0.000 |
1.941 |
0.015 |
1 |
2 |
GeS |
Germanium monosulfide |
rS=Ge |
2.012 |
±0.000 |
2.027 |
0.015 |
1 |
2 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
±0.000 |
2.151 |
0.015 |
1 |
2 |
CSe2 |
Carbon diselenide |
rC=Se |
1.692 |
±0.000 |
1.708 |
0.015 |
1 |
2 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
±0.003 |
2.049 |
0.016 |
1 |
4 |
NO+ |
nitric oxide cation |
rN=O |
1.066 |
|
1.084 |
0.018 |
1 |
2 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
|
1.598 |
0.018 |
1 |
2 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
|
1.618 |
0.018 |
1 |
2 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
±0.000 |
2.114 |
0.019 |
1 |
2 |
LiF |
lithium fluoride |
rLiF |
1.564 |
±0.000 |
1.583 |
0.019 |
1 |
2 |
SCSe |
Carbon sulfide selenide |
rC=S |
1.553 |
±0.002 |
1.572 |
0.019 |
1 |
2 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
±0.000 |
1.647 |
0.019 |
1 |
2 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
±0.000 |
2.150 |
0.019 |
1 |
2 |
AlC |
Aluminum carbide |
rC=Al |
1.955 |
|
1.974 |
0.019 |
1 |
2 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
±0.001 |
2.033 |
0.020 |
1 |
2 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
|
1.996 |
0.021 |
1 |
2 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
|
1.626 |
0.021 |
1 |
2 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
|
2.011 |
0.023 |
1 |
2 |
SO |
Sulfur monoxide |
rS=O |
1.481 |
|
1.505 |
0.024 |
1 |
2 |
S2 |
Sulfur diatomic |
rS=S |
1.889 |
|
1.914 |
0.024 |
1 |
2 |
C3O2 |
Carbon suboxide |
rC=C |
1.251 |
|
1.276 |
0.025 |
1 |
2 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
|
1.142 |
0.025 |
1 |
2 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
±0.000 |
1.523 |
0.026 |
1 |
2 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
±0.000 |
1.613 |
0.028 |
1 |
3 |
PO |
Phosphorus monoxide |
rP=O |
1.476 |
|
1.504 |
0.028 |
1 |
2 |
C2 |
Carbon diatomic |
rC=C |
1.243 |
|
1.271 |
0.028 |
1 |
2 |
P2 |
Phosphorus diatomic |
rP#P |
1.893 |
|
1.922 |
0.028 |
1 |
2 |
F2SO |
Thionyl Fluoride |
rO=S |
1.413 |
±0.000 |
1.441 |
0.028 |
1 |
2 |
C3O2 |
Carbon suboxide |
rC=O |
1.146 |
|
1.176 |
0.030 |
2 |
4 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
|
1.746 |
0.032 |
1 |
3 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
±0.001 |
1.641 |
0.034 |
1 |
2 |
PS |
phosphorus sulfide |
rP=S |
1.900 |
|
1.937 |
0.037 |
1 |
2 |
SO+ |
sulfur monoxide cation |
rO=S |
1.424 |
|
1.466 |
0.042 |
1 |
2 |
BeO |
beryllium oxide |
rBe=O |
1.331 |
|
1.378 |
0.047 |
1 |
2 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
|
1.680 |
0.055 |
1 |
2 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
±0.015 |
1.541 |
0.074 |
1 |
2 |
181 molecules.