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 MP4=FULL/6-311+G(3df,2p)

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.092 -0.438 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.002 -0.075 1 2
PS phosphorus sulfide rP=S 1.900   1.835 -0.065 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.095 -0.022 1 5
LiOH lithium hydroxide rOH 0.969   0.950 -0.019 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 1.303 -0.017 1 2
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
B2H6 Diborane rBH 1.200   1.186 -0.014 1 5
NO Nitric oxide rN=O 1.154 ±0.000 1.141 -0.013 1 2
CH3CH2CHO Propanal rCH 1.103   1.090 -0.013 1 6
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.279 -0.013 1 2
CH2NH Methanimine rCH 1.103   1.092 -0.011 1 3
HS+ sulfur monohydride cation rSH 1.374   1.363 -0.011 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.466 -0.009 1 2
B2H6 Diborane rBH 1.320   1.311 -0.009 1 3
CH3CH2CHO Propanal rCH 1.105   1.097 -0.008 2 8
C5H6 Propellane rCC 1.525 ±0.002 1.517 -0.008 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.966 -0.007 1 2
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
CH3CH2CHO Propanal rCH 1.115   1.109 -0.006 3 10
CH3CH2CH2CH3 Butane rCC 1.531   1.525 -0.006 1 2
CH3CCH propyne rCH 1.096   1.090 -0.006 1 5
CH2CHCH2CH3 1-Butene rCC 1.536   1.530 -0.006 1 2
CH3CHO Acetaldehyde rCH 1.114   1.109 -0.005 1 4
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.772 -0.005 1 4
CH2CO Ketene rCH 1.083   1.078 -0.005 1 4
CH3CH2SH ethanethiol rCH 1.095   1.090 -0.005 1 4
C5H6 Propellane rCC 1.596 ±0.005 1.592 -0.004 2 5
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.340 -0.004 2 3
CH3CH2CHO Propanal rCC 1.509   1.506 -0.003 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.090 -0.003 4 8
CH3CH2CHO Propanal rCC 1.523   1.520 -0.003 1 2
N3 azide radical rNN 1.181   1.178 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.091 -0.003 4 10
SiH3Cl chlorosilane rSiH 1.475   1.472 -0.003 1 3
C3H8 Propane rCH 1.096   1.094 -0.002 1 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.080 -0.002 2 5
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
HCl+ hydrogen chloride cation rHCl 1.315   1.313 -0.002 1 2
CF Fluoromethylidyne rCF 1.276   1.275 -0.001 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.265 -0.001 1 2
CH3CH2SH ethanethiol rCH 1.092   1.091 -0.001 1 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.084 -0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.741 -0.001 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.767 0.000 1 4
C3H4 cyclopropene rCH 1.088   1.088 0.000 1 6
OH Hydroxyl radical rOH 0.970   0.969 0.000 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.253 0.000 1 2
CH3CH2SH ethanethiol rCH 1.090   1.090 0.000 2 7
C2H2 Acetylene rCH 1.063   1.063 0.000 1 3
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.422 0.001 1 2
PH phosphorus monohydride rPH 1.422   1.423 0.001 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.275 0.001 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.918 0.001 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.082 0.001 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.698 0.001 1 3
H2O Water rOH 0.958 ±0.000 0.959 0.001 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.078 0.002 1 3
CH3CHO Acetaldehyde rCH 1.086   1.088 0.002 2 5
HBr+ hydrogen bromide cation rHBr 1.448   1.450 0.002 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.462 0.002 1 2
HS- mercapto anion rSH 1.343   1.345 0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.094 0.002 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.085 0.002 1 3
SiH2F2 difluorosilane rSiH 1.462   1.464 0.002 1 4
KH Potassium hydride rKH 2.243 ±0.001 2.245 0.002 1 2
C3H4 cyclopropene rCH 1.072   1.075 0.003 2 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.928 0.003 1 4
H2Se Hydrogen selenide rSeH 1.460   1.463 0.003 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.937 0.003 1 2
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
SiH3Cl chlorosilane rSiCl 2.051   2.054 0.003 1 2
BF3 Borane, trifluoro- rBF 1.307   1.310 0.003 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.598 0.003 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.712 0.003 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.091 0.003 4 6
HBr hydrogen bromide rHBr 1.414 ±0.000 1.418 0.004 1 2
C3H6 Cyclopropane rCC 1.501   1.505 0.004 1 2
C2H3 vinyl rCH 1.085   1.089 0.004 2 4
MgH magnesium monohydride rMgH 1.730   1.735 0.005 1 2
F2 Fluorine diatomic rFF 1.412   1.417 0.005 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.498 0.005 2 3
H2CS Thioformaldehyde rC=S 1.611   1.616 0.005 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.742 0.006 1 2
BO boron monoxide rB=O 1.205   1.210 0.006 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.230 0.006 1 2
As4 Arsenic tetramer rAsAs 2.435   2.442 0.007 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.659 0.007 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.028 0.007 1 2
CH2CO Ketene rC=O 1.162   1.170 0.008 2 3
C2H2 Acetylene rC#C 1.203   1.211 0.008 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.145 0.009 1 2
LiOH lithium hydroxide rLiO 1.582   1.591 0.009 1 2
Br2 Bromine diatomic rBrBr 2.281   2.291 0.010 1 2
O2 Oxygen diatomic rO=O 1.208   1.218 0.011 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.999 0.011 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.183 0.012 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.141 0.012 1 2
OCSe Carbonyl selenide rC=O 1.159   1.172 0.013 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.653 0.013 1 2
N2 Nitrogen diatomic rN#N 1.098   1.111 0.014 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.446 0.015 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.711 0.016 1 3
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.569 0.016 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.645 0.017 1 2
C3H5 Allyl radical rCH 1.069   1.086 0.017 1 2
PF2 Phosphorus difluoride rPF 1.579   1.596 0.017 1 2
S2 Sulfur diatomic rS=S 1.889   1.906 0.017 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.114 0.018 1 2
NO+ nitric oxide cation rN=O 1.066   1.084 0.018 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.779 0.020 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.584 0.021 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.737 0.023 1 3
PO Phosphorus monoxide rP=O 1.476   1.499 0.023 1 2
C3O2 Carbon suboxide rC=C 1.251   1.279 0.028 1 2
C3O2 Carbon suboxide rC=O 1.146   1.176 0.030 2 4
SO+ sulfur monoxide cation rO=S 1.424   1.455 0.031 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.645 0.038 1 2
GeO Germanium monoxide rOGe 1.625   1.689 0.064 1 2
C4H10O Methyl propyl ether rCH 1.099   1.409 0.310 1 2
CaO Calcium monoxide rOCa 1.822   2.229 0.407 1 2
123 molecules.