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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 MP3=FULL/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.980 -0.098 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.403 -0.064 1 2
CN Cyano radical rC#N 1.172   1.125 -0.047 1 2
C2H Ethynyl radical rC#C 1.217   1.173 -0.044 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.560 -0.036 2 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.086 -0.029 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.578 -0.029 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.623 -0.029 1 2
F2 Fluorine diatomic rFF 1.412   1.384 -0.028 1 2
LiOH lithium hydroxide rOH 0.969   0.942 -0.027 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.091 -0.026 1 5
NO Nitric oxide rN=O 1.154 ±0.000 1.128 -0.026 1 2
FO Oxygen monofluoride rFO 1.354   1.330 -0.024 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.453 -0.022 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.618 -0.022 1 2
As4 Arsenic tetramer rAsAs 2.435   2.414 -0.021 1 2
GeO Germanium monoxide rOGe 1.625   1.604 -0.021 1 2
N3 azide radical rNN 1.181   1.161 -0.021 1 2
OCSe Carbonyl selenide rC=O 1.159   1.139 -0.020 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.302 -0.019 1 2
NO+ nitric oxide cation rN=O 1.066   1.047 -0.019 1 2
B2H6 Diborane rBH 1.200   1.182 -0.018 1 5
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.741 -0.018 1 2
CH2NH Methanimine rCH 1.103   1.085 -0.018 1 3
CF Fluoromethylidyne rCF 1.276   1.259 -0.018 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.508 -0.017 1 2
GeH germylidene rGeH 1.588   1.571 -0.017 1 2
CH3CH2CHO Propanal rCH 1.103   1.086 -0.017 1 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.957 -0.016 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.406 -0.016 1 2
CH3CH2CHO Propanal rCH 1.115   1.099 -0.016 3 10
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.465 -0.015 1 2
CH3CHO Acetaldehyde rCH 1.114   1.099 -0.015 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.433 -0.015 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.277 -0.015 1 2
HeH+ Helium hydride cation rHHe 0.790   0.775 -0.015 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.680 -0.015 1 3
HS+ sulfur monohydride cation rSH 1.374   1.360 -0.015 1 2
B2H6 Diborane rBH 1.320   1.306 -0.014 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.457 -0.014 1 2
CH3CH2CHO Propanal rCH 1.105   1.091 -0.014 2 8
NO- nitric oxide anion rN=O 1.258 ±0.010 1.244 -0.014 1 2
BH Boron monohydride rBH 1.232   1.219 -0.013 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.167 -0.013 1 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.724 -0.012 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.253 -0.012 1 2
BO boron monoxide rB=O 1.205   1.193 -0.012 1 2
CH2CO Ketene rC=O 1.162   1.150 -0.012 2 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.403 -0.012 1 2
CH3CH2CHO Propanal rCC 1.509   1.497 -0.012 2 3
MgH magnesium monohydride rMgH 1.730   1.718 -0.012 1 2
H2Se Hydrogen selenide rSeH 1.460   1.448 -0.012 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.007 -0.012 2 6
NH3BF3 Amminetrifluoroboron rBN 1.673   1.661 -0.012 1 2
N2 Nitrogen diatomic rN#N 1.098   1.086 -0.011 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.520 -0.011 1 2
CH2CO Ketene rCH 1.083   1.071 -0.011 1 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.923 -0.011 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.525 -0.011 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.687 -0.011 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.118 -0.011 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.543 -0.010 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.019 -0.010 1 2
CH3CCH propyne rCH 1.096   1.086 -0.010 1 5
CH3CH2CHO Propanal rCH 1.096   1.086 -0.010 1 5
LiOH lithium hydroxide rLiO 1.582   1.572 -0.010 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.215 -0.009 1 2
OH- hydroxide anion rOH 0.964   0.955 -0.009 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.003 -0.009 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.415 -0.009 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.076 -0.009 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.335 -0.009 2 3
CH3NO nitrosomethane rCH 1.094   1.085 -0.009 1 4
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.244 -0.009 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.089 -0.009 2 6
CH3CH2SH ethanethiol rCH 1.095   1.087 -0.008 1 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.073 -0.008 2 5
CH3CH2CHO Propanal rCC 1.523   1.515 -0.008 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.081 -0.008 1 4
PO Phosphorus monoxide rP=O 1.476   1.469 -0.007 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.658 -0.007 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.086 -0.007 4 8
C3H8 Propane rCH 1.096   1.089 -0.007 1 4
C3H4 cyclopropene rCH 1.088   1.081 -0.007 1 6
OCSe Carbonyl selenide rC=Se 1.709   1.702 -0.007 1 3
C4H8 cyclobutane rCH 1.093   1.087 -0.007 1 5
C2H2+ acetylene cation rCH 1.077 ±0.005 1.070 -0.007 1 3
C4H8 cyclobutane rCH 1.091   1.084 -0.007 1 6
CH3CH2SH ethanethiol rCH 1.090   1.083 -0.007 2 7
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.088 -0.006 4 10
CH3CHS Thioacetaldehyde rCH 1.090   1.084 -0.006 2 5
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.456 -0.006 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.640 -0.006 1 2
H2CS Thioformaldehyde rC=S 1.611   1.605 -0.006 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.641 -0.006 1 2
CH3NO nitrosomethane rCH 1.092   1.087 -0.005 1 5
CH3CCH propyne rCH 1.060   1.055 -0.005 3 4
CH3CH2SH ethanethiol rCH 1.092   1.087 -0.005 1 5
OH Hydroxyl radical rOH 0.970   0.965 -0.004 1 2
HS- mercapto anion rSH 1.343   1.339 -0.004 1 2
H2O Water rOH 0.958 ±0.000 0.954 -0.004 1 2
C3H4 cyclopropene rCH 1.072   1.068 -0.004 2 4
SiH3Cl chlorosilane rSiH 1.475   1.471 -0.004 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.311 -0.004 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.077 -0.004 1 2
PH phosphorus monohydride rPH 1.422   1.419 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.089 -0.003 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.167 -0.003 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.079 -0.003 1 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.764 -0.003 1 4
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.626 -0.002 1 2
CH3CHO Acetaldehyde rCH 1.086   1.084 -0.002 2 5
SiH4 Silane rSiH 1.480 ±0.000 1.478 -0.002 1 2
CH4 Methane rCH 1.087 ±0.001 1.085 -0.002 1 2
C2H3 vinyl rCH 1.085   1.083 -0.002 2 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.092 -0.001 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.544 -0.001 1 4
SiH+ silicon monohydride cation rSiH 1.504   1.503 -0.001 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.459 -0.001 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.087 -0.001 4 6
PF2 Phosphorus difluoride rPF 1.579   1.579 -0.001 1 2
C3O2 Carbon suboxide rC=O 1.146   1.146 0.000 2 4
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.498 0.001 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.494 0.001 2 3
SiH2F2 difluorosilane rSiH 1.462   1.463 0.001 1 4
LiCl lithium chloride rLiCl 2.021 ±0.000 2.024 0.003 1 2
SiF silicon monofluoride rSiF 1.604   1.608 0.003 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.568 0.004 1 2
Br2 Bromine diatomic rBrBr 2.281   2.286 0.005 1 2
C2H Ethynyl radical rCH 1.047   1.052 0.005 1 3
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.101 0.005 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.066 0.007 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.145 0.009 1 2
S2 Sulfur diatomic rS=S 1.889   1.899 0.010 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.062 0.011 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.308 0.013 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.046 0.013 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   1.906 0.014 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.626 0.015 1 2
SCl sulfur monochloride rSCl 1.975   1.992 0.017 1 2
C3O2 Carbon suboxide rC=C 1.251   1.268 0.017 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.734 0.020 1 3
PS phosphorus sulfide rP=S 1.900   1.924 0.024 1 2
143 molecules.