Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
unc. |
Calculated |
Difference |
atom1 |
atom2 |
O2 |
Oxygen diatomic |
rO=O |
1.208 |
|
1.163 |
-0.045 |
1 |
2 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
±0.001 |
1.596 |
-0.044 |
1 |
2 |
C2H2O2 |
Ethanedial |
rCH |
1.132 |
|
1.090 |
-0.042 |
1 |
3 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
|
1.075 |
-0.041 |
1 |
2 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
|
1.683 |
-0.039 |
1 |
2 |
CP |
Carbon monophosphide |
rC#P |
1.562 |
|
1.525 |
-0.037 |
1 |
2 |
NSe |
Nitrogen monoselenide |
rN=Se |
1.652 |
|
1.617 |
-0.035 |
1 |
2 |
CN |
Cyano radical |
rC#N |
1.172 |
|
1.137 |
-0.034 |
1 |
2 |
BN |
boron nitride |
rB=N |
1.325 |
|
1.291 |
-0.034 |
1 |
2 |
SO+ |
sulfur monoxide cation |
rO=S |
1.424 |
|
1.391 |
-0.033 |
1 |
2 |
HS+ |
sulfur monohydride cation |
rSH |
1.374 |
|
1.341 |
-0.033 |
1 |
2 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
±0.000 |
1.288 |
-0.033 |
1 |
2 |
SiN |
Silicon nitride |
rSiN |
1.575 |
|
1.543 |
-0.033 |
1 |
2 |
N3 |
azide radical |
rNN |
1.181 |
|
1.150 |
-0.031 |
1 |
2 |
CH3OCl |
methyl hypochlorite |
rCH |
1.111 |
±0.018 |
1.081 |
-0.030 |
3 |
4 |
NO |
Nitric oxide |
rN=O |
1.154 |
±0.000 |
1.125 |
-0.029 |
1 |
2 |
C2H |
Ethynyl radical |
rC#C |
1.217 |
|
1.187 |
-0.029 |
1 |
2 |
CO+ |
carbon monoxide cation |
rC=O |
1.115 |
±0.000 |
1.087 |
-0.028 |
1 |
2 |
Se2 |
Selenium diatomic |
rSe=Se |
2.166 |
±0.001 |
2.139 |
-0.027 |
1 |
2 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
|
1.327 |
-0.027 |
1 |
2 |
SO |
Sulfur monoxide |
rS=O |
1.481 |
|
1.457 |
-0.024 |
1 |
2 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
±0.002 |
2.054 |
-0.024 |
1 |
2 |
C2H2+ |
acetylene cation |
rC=C |
1.253 |
±0.001 |
1.229 |
-0.023 |
1 |
2 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
|
0.767 |
-0.023 |
1 |
2 |
HO2 |
Hydroperoxy radical |
rOH |
0.971 |
|
0.949 |
-0.021 |
1 |
3 |
PO |
Phosphorus monoxide |
rP=O |
1.476 |
|
1.456 |
-0.020 |
1 |
2 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
|
1.311 |
-0.020 |
1 |
2 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
±0.000 |
1.478 |
-0.019 |
1 |
2 |
BO |
boron monoxide |
rB=O |
1.205 |
|
1.186 |
-0.019 |
1 |
2 |
AlS |
Aluminum sulfide |
rAlS |
2.029 |
|
2.010 |
-0.019 |
1 |
2 |
HCl+ |
hydrogen chloride cation |
rHCl |
1.315 |
|
1.296 |
-0.019 |
1 |
2 |
PS |
phosphorus sulfide |
rP=S |
1.900 |
|
1.883 |
-0.017 |
1 |
2 |
CH |
Methylidyne |
rCH |
1.120 |
|
1.103 |
-0.017 |
1 |
2 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
±0.001 |
1.065 |
-0.016 |
1 |
2 |
DO |
Hydroxyl-d |
rDO |
0.970 |
|
0.954 |
-0.016 |
1 |
2 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
|
1.876 |
-0.016 |
1 |
2 |
CBrClF2 |
Methane, bromochlorodifluoro- |
rCBr |
1.932 |
±0.004 |
1.917 |
-0.015 |
1 |
2 |
OH |
Hydroxyl radical |
rOH |
0.970 |
|
0.954 |
-0.015 |
1 |
2 |
NH |
Imidogen |
rNH |
1.036 |
|
1.021 |
-0.015 |
1 |
2 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
±0.000 |
1.614 |
-0.015 |
1 |
2 |
COBr2 |
Carbonic dibromide |
rC=O |
1.172 |
±0.003 |
1.158 |
-0.014 |
1 |
2 |
CBr4 |
Carbon tetrabromide |
rCBr |
1.942 |
±0.002 |
1.928 |
-0.014 |
1 |
2 |
NO- |
nitric oxide anion |
rN=O |
1.258 |
±0.010 |
1.244 |
-0.014 |
1 |
2 |
CH2 |
Methylene |
rCH |
1.085 |
|
1.072 |
-0.013 |
1 |
2 |
S2 |
Sulfur diatomic |
rS=S |
1.889 |
|
1.876 |
-0.013 |
1 |
2 |
PH |
phosphorus monohydride |
rPH |
1.422 |
|
1.412 |
-0.011 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
rCH |
1.082 |
|
1.072 |
-0.010 |
1 |
4 |
HF+ |
hydrogen fluoride cation |
rHF |
1.014 |
|
1.005 |
-0.010 |
1 |
2 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
|
1.085 |
-0.010 |
1 |
4 |
HS |
Mercapto radical |
rSH |
1.341 |
|
1.331 |
-0.010 |
1 |
2 |
DS |
Mercapto-d |
rSD |
1.341 |
|
1.331 |
-0.009 |
1 |
2 |
NF |
nitrogen fluoride |
rNF |
1.317 |
|
1.308 |
-0.009 |
1 |
2 |
CF |
Fluoromethylidyne |
rCF |
1.276 |
|
1.268 |
-0.008 |
1 |
2 |
CH3CH2SH |
ethanethiol |
rCH |
1.090 |
|
1.082 |
-0.008 |
2 |
7 |
AsH |
Arsenic monohydride |
rAsH |
1.535 |
±0.001 |
1.527 |
-0.008 |
1 |
2 |
HSe |
Selenium monohydride |
rSeH |
1.475 |
±0.010 |
1.467 |
-0.008 |
1 |
2 |
C2H2O2 |
Ethanedial |
rCC |
1.526 |
|
1.519 |
-0.007 |
1 |
2 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
|
1.085 |
-0.007 |
1 |
5 |
BS |
boron sulfide |
rBS |
1.609 |
|
1.602 |
-0.007 |
1 |
2 |
SiH |
Silylidyne |
rSiH |
1.520 |
|
1.514 |
-0.007 |
1 |
2 |
MgOH |
magnesium hydroxide |
rOH |
0.940 |
|
0.934 |
-0.006 |
1 |
3 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
±0.005 |
1.071 |
-0.006 |
1 |
3 |
CH3Br |
methyl bromide |
rCH |
1.082 |
±0.001 |
1.077 |
-0.006 |
1 |
3 |
C2H3 |
vinyl |
rCH |
1.085 |
|
1.080 |
-0.005 |
2 |
4 |
SiH3+ |
Silyl cation |
rSiH |
1.460 |
±0.010 |
1.455 |
-0.005 |
1 |
2 |
GaAs |
Gallium arsenide |
rGa#As |
2.530 |
±0.020 |
2.525 |
-0.005 |
1 |
2 |
AsF |
Arsenic monofluoride |
rFAs |
1.736 |
±0.001 |
1.732 |
-0.004 |
1 |
2 |
HS- |
mercapto anion |
rSH |
1.343 |
|
1.339 |
-0.004 |
1 |
2 |
CH2CHF |
Ethene, fluoro- |
rCH |
1.077 |
|
1.074 |
-0.003 |
2 |
5 |
CH3OCl |
methyl hypochlorite |
rCH |
1.086 |
±0.018 |
1.083 |
-0.003 |
3 |
5 |
HBr+ |
hydrogen bromide cation |
rHBr |
1.448 |
|
1.445 |
-0.003 |
1 |
2 |
CH3CH2O |
Ethoxy radical |
rCH |
1.085 |
|
1.085 |
0.000 |
1 |
5 |
CH3CH2O |
Ethoxy radical |
rCH |
1.088 |
|
1.088 |
0.000 |
2 |
7 |
CH3CH2O |
Ethoxy radical |
rCH |
1.086 |
|
1.086 |
0.000 |
1 |
4 |
BeH |
beryllium monohydride |
rBeH |
1.343 |
|
1.344 |
0.002 |
1 |
2 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
|
1.602 |
0.003 |
1 |
2 |
H2Se |
Hydrogen selenide |
rSeH |
1.460 |
|
1.463 |
0.003 |
1 |
2 |
HBr |
hydrogen bromide |
rHBr |
1.414 |
±0.000 |
1.418 |
0.004 |
1 |
2 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
±0.000 |
2.101 |
0.005 |
1 |
2 |
GeF |
Germanium monofluoride |
rFGe |
1.745 |
|
1.751 |
0.006 |
1 |
2 |
LiO |
lithium oxide |
rLiO |
1.688 |
|
1.694 |
0.006 |
1 |
2 |
GaF |
Gallium monofluoride |
rFGa |
1.774 |
±0.000 |
1.781 |
0.006 |
1 |
2 |
MgH |
magnesium monohydride |
rMgH |
1.730 |
|
1.736 |
0.006 |
1 |
2 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
|
1.588 |
0.009 |
1 |
2 |
C3H5 |
Allyl radical |
rCH |
1.069 |
|
1.078 |
0.009 |
1 |
2 |
MgF |
Magnesium monofluoride |
rMgF |
1.750 |
|
1.760 |
0.010 |
1 |
2 |
C2H |
Ethynyl radical |
rCH |
1.047 |
|
1.057 |
0.011 |
1 |
3 |
GeH |
germylidene |
rGeH |
1.588 |
|
1.599 |
0.011 |
1 |
2 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
|
1.616 |
0.012 |
1 |
2 |
CH3Br |
methyl bromide |
rCBr |
1.934 |
±0.000 |
1.946 |
0.012 |
1 |
2 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
±0.000 |
1.602 |
0.012 |
1 |
2 |
BeF |
Beryllium monofluoride |
rBeF |
1.361 |
|
1.373 |
0.012 |
1 |
2 |
PF |
phosphorus monofluoride |
rFP |
1.593 |
|
1.605 |
0.013 |
1 |
2 |
MgOH |
magnesium hydroxide |
rMgO |
1.767 |
|
1.782 |
0.015 |
1 |
2 |
BeCl |
beryllium monochloride |
rBeCl |
1.797 |
|
1.815 |
0.018 |
1 |
2 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
±0.001 |
1.620 |
0.024 |
1 |
2 |
AlC |
Aluminum carbide |
rC=Al |
1.955 |
|
1.980 |
0.025 |
1 |
2 |
CCl |
carbon monochloride |
rCCl |
1.649 |
|
1.676 |
0.027 |
1 |
2 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
|
2.003 |
0.028 |
1 |
2 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
±0.000 |
2.090 |
0.029 |
1 |
2 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
±0.000 |
2.193 |
0.029 |
1 |
2 |
MgCl |
magnesium monochloride |
rMgCl |
2.199 |
|
2.237 |
0.038 |
1 |
2 |
B2 |
Boron diatomic |
rBB |
1.590 |
|
1.637 |
0.047 |
1 |
2 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
|
1.766 |
0.048 |
1 |
2 |
AlN |
Aluminum nitride |
rN#Al |
1.786 |
|
1.839 |
0.053 |
1 |
2 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
±0.000 |
1.663 |
0.053 |
1 |
2 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
±0.000 |
2.335 |
0.071 |
1 |
2 |
CrH |
Chromium hydride |
rHCr |
1.655 |
±0.001 |
1.729 |
0.074 |
1 |
2 |
KH |
Potassium hydride |
rKH |
2.243 |
±0.001 |
2.322 |
0.080 |
1 |
2 |
CuH |
Copper monohydride |
rCuH |
1.463 |
|
1.560 |
0.098 |
1 |
2 |
AlO |
Aluminum monoxide |
rAlO |
1.618 |
|
1.716 |
0.099 |
1 |
2 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
±0.000 |
2.124 |
0.121 |
1 |
2 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
±0.000 |
2.734 |
0.140 |
1 |
2 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
±0.000 |
1.865 |
0.141 |
1 |
2 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
|
2.589 |
0.153 |
1 |
2 |
115 molecules.