National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at ROHF/6-31G**

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
SiC silicon monocarbide rCSi 1.722   1.680 -0.042 1 2
O2+ diatomic oxygen cation rOO 1.116   1.075 -0.041 1 2
C2H2O2 Ethanedial rCH 1.132   1.092 -0.040 1 3
CP Carbon monophosphide rC#P 1.562   1.524 -0.038 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.603 -0.036 1 2
SiN Silicon nitride rSiN 1.575   1.540 -0.035 1 2
BN boron nitride rB=N 1.325   1.290 -0.035 1 2
CN Cyano radical rC#N 1.172   1.137 -0.034 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.392 -0.032 1 2
C2H Ethynyl radical rC#C 1.217   1.185 -0.031 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.290 -0.031 1 2
HS+ sulfur monohydride cation rSH 1.374   1.344 -0.031 1 2
N3 azide radical rNN 1.181   1.151 -0.031 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.985 -0.030 1 2
FO Oxygen monofluoride rFO 1.354   1.325 -0.029 1 2
CH3OCl methyl hypochlorite rCH 1.111 ±0.018 1.082 -0.029 3 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.137 -0.029 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.125 -0.029 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.507 -0.028 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.447 -0.028 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.088 -0.028 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.627 -0.025 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.053 -0.024 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.230 -0.023 1 2
HO2 Hydroperoxy radical rOH 0.971   0.949 -0.021 1 3
HeH+ Helium hydride cation rHHe 0.790   0.769 -0.021 1 2
PO Phosphorus monoxide rP=O 1.476   1.456 -0.020 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.429 -0.020 1 2
BO boron monoxide rB=O 1.205   1.185 -0.019 1 2
AlS Aluminum sulfide rAlS 2.029   2.010 -0.019 1 2
HO2 Hydroperoxy radical rOO 1.331   1.312 -0.019 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.874 -0.018 1 2
PS phosphorus sulfide rP=S 1.900   1.883 -0.017 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.298 -0.017 1 2
COBr2 Carbonic dibromide rC=O 1.172 ±0.003 1.155 -0.017 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.480 -0.017 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.065 -0.016 1 2
H2Se Hydrogen selenide rSeH 1.460   1.444 -0.016 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.613 -0.016 1 2
DO Hydroxyl-d rDO 0.970   0.954 -0.016 1 2
OH Hydroxyl radical rOH 0.970   0.954 -0.015 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.400 -0.015 1 2
SO Sulfur monoxide rS=O 1.481   1.466 -0.015 1 2
MgF Magnesium monofluoride rMgF 1.750   1.736 -0.014 1 2
NH Imidogen rNH 1.036   1.022 -0.014 1 2
S2 Sulfur diatomic rS=S 1.889   1.876 -0.013 1 2
CH2 Methylene rCH 1.085   1.072 -0.013 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.723 -0.013 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.518 -0.012 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.762 -0.012 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.247 -0.011 1 2
CH Methylidyne rCH 1.120   1.110 -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
CF Fluoromethylidyne rCF 1.276   1.267 -0.010 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.932 -0.010 1 2
DS Mercapto-d rSD 1.341   1.331 -0.009 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.073 -0.009 1 4
C2H2O2 Ethanedial rCC 1.526   1.517 -0.009 1 2
PH phosphorus monohydride rPH 1.422   1.414 -0.009 1 2
GeH germylidene rGeH 1.588   1.580 -0.008 1 2
CH3CH2SH ethanethiol rCH 1.090   1.082 -0.008 2 7
MgOH magnesium hydroxide rOH 0.940   0.933 -0.007 1 3
CH3CH2SH ethanethiol rCH 1.092   1.085 -0.007 1 5
BS boron sulfide rBS 1.609   1.602 -0.007 1 2
CBrClF2 Methane, bromochlorodifluoro- rCBr 1.932 ±0.004 1.925 -0.007 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.071 -0.005 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.077 -0.005 1 3
C2H3 vinyl rCH 1.085   1.080 -0.005 2 4
MgOH magnesium hydroxide rMgO 1.767   1.762 -0.005 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.455 -0.005 1 2
GeF Germanium monofluoride rFGe 1.745   1.741 -0.004 1 2
SiH Silylidyne rSiH 1.520   1.516 -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
SF Monosulfur monofluoride rSF 1.599   1.597 -0.003 1 2
CH3OCl methyl hypochlorite rCH 1.086 ±0.018 1.083 -0.003 3 5
SiF silicon monofluoride rSiF 1.604   1.604 0.000 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.085 0.000 1 5
CH3CH2O Ethoxy radical rCH 1.086   1.086 0.000 1 4
CH3CH2O Ethoxy radical rCH 1.088   1.089 0.001 2 7
PF2 Phosphorus difluoride rPF 1.579   1.581 0.001 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.592 0.002 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.098 0.002 1 2
PF phosphorus monofluoride rFP 1.593   1.595 0.002 1 2
BeH beryllium monohydride rBeH 1.343   1.345 0.002 1 2
BeF Beryllium monofluoride rBeF 1.361   1.364 0.003 1 2
MgH magnesium monohydride rMgH 1.730   1.736 0.006 1 2
LiO lithium oxide rLiO 1.688   1.697 0.008 1 2
C3H5 Allyl radical rCH 1.069   1.079 0.010 1 2
C2H Ethynyl radical rCH 1.047   1.057 0.010 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.947 0.013 1 2
AlC Aluminum carbide rC=Al 1.955   1.970 0.015 1 2
BeCl beryllium monochloride rBeCl 1.797   1.817 0.020 1 2
CuH Copper monohydride rCuH 1.463   1.486 0.023 1 2
SCl sulfur monochloride rSCl 1.975   2.000 0.025 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.622 0.026 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.090 0.028 1 2
CCl carbon monochloride rCCl 1.649   1.681 0.032 1 2
MgCl magnesium monochloride rMgCl 2.199   2.234 0.035 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.203 0.040 1 2
AlN Aluminum nitride rN#Al 1.786   1.827 0.041 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.767 0.043 1 2
B2 Boron diatomic rBB 1.590   1.634 0.044 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.664 0.053 1 2
BrO Bromine monoxide rOBr 1.718   1.772 0.055 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.340 0.075 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.320 0.078 1 2
AlO Aluminum monoxide rAlO 1.618   1.704 0.086 1 2
CaH Calcium monohydride rCaH 2.003 ±0.000 2.122 0.120 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.715 0.121 1 2
CaCl calcium monochloride rClCa 2.437   2.583 0.146 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.816 0.161 1 2
114 molecules.