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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/6-31G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.089 -0.441 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.981 -0.096 1 2
PS phosphorus sulfide rP=S 1.900   1.831 -0.069 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.415 -0.052 1 2
C2H Ethynyl radical rC#C 1.217   1.183 -0.034 1 2
CN Cyano radical rC#N 1.172   1.138 -0.034 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.293 -0.028 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.570 -0.026 2 5
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.266 -0.026 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.092 -0.025 1 5
HS+ sulfur monohydride cation rSH 1.374   1.352 -0.022 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.453 -0.022 1 2
LiOH lithium hydroxide rOH 0.969   0.947 -0.022 1 3
B2H6 Diborane rBH 1.200   1.182 -0.018 1 5
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.463 -0.017 1 2
CH3CH2CHO Propanal rCH 1.103   1.086 -0.017 1 6
HeH+ Helium hydride cation rHHe 0.790   0.774 -0.016 1 2
B2H6 Diborane rBH 1.320   1.304 -0.016 1 3
CH2NH Methanimine rCH 1.103   1.088 -0.015 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.101 -0.014 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.511 -0.014 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.316 -0.013 1 4
NO Nitric oxide rN=O 1.154 ±0.000 1.141 -0.013 1 2
CH3CH2CHO Propanal rCH 1.115   1.102 -0.013 3 10
HCl+ hydrogen chloride cation rHCl 1.315   1.302 -0.013 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.331 -0.013 2 3
CH3CH2CHO Propanal rCH 1.105   1.092 -0.013 2 8
CH3CHO Acetaldehyde rCH 1.114   1.102 -0.012 1 4
H2Se Hydrogen selenide rSeH 1.460   1.448 -0.012 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.437 -0.011 1 2
CH3CH2CHO Propanal rCH 1.096   1.086 -0.010 1 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.488 -0.009 1 2
CH2CO Ketene rCH 1.083   1.073 -0.009 1 4
CH3CCH propyne rCH 1.096   1.087 -0.009 1 5
HOCl hypochlorous acid rOH 0.973 ±0.002 0.964 -0.009 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.462 -0.009 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.406 -0.009 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.686 -0.009 1 3
CH3NO nitrosomethane rCH 1.094   1.086 -0.008 1 4
NH4+ ammonium cation rHN 1.029 ±0.000 1.020 -0.008 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.090 -0.008 2 6
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.413 -0.008 1 2
CH3CH2SH ethanethiol rCH 1.095   1.087 -0.008 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.011 -0.007 2 6
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.546 -0.007 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.473 -0.007 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.497 -0.007 1 2
SiH3Cl chlorosilane rSiH 1.475   1.468 -0.007 1 3
GeH germylidene rGeH 1.588   1.581 -0.007 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.086 -0.007 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.087 -0.007 4 10
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.076 -0.006 2 5
NSe Nitrogen monoselenide rN=Se 1.652   1.646 -0.006 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.530 -0.006 1 2
C3H8 Propane rCH 1.096   1.090 -0.006 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.084 -0.006 2 5
FO Oxygen monofluoride rFO 1.354   1.348 -0.006 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.708 -0.005 1 4
C4H8 cyclobutane rCH 1.093   1.088 -0.005 1 5
PO Phosphorus monoxide rP=O 1.476   1.471 -0.005 1 2
CH3CH2SH ethanethiol rCH 1.092   1.087 -0.005 1 5
CH3NO nitrosomethane rCH 1.092   1.087 -0.005 1 5
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.080 -0.005 1 2
OCSe Carbonyl selenide rC=O 1.159   1.154 -0.004 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.527 -0.004 1 2
C4H8 cyclobutane rCH 1.091   1.087 -0.004 1 6
CH3CH2SH ethanethiol rCH 1.090   1.086 -0.004 2 7
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.456 -0.004 1 2
N3 azide radical rNN 1.181   1.177 -0.004 1 2
PH phosphorus monohydride rPH 1.422   1.419 -0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.086 -0.003 1 4
C3H4 cyclopropene rCH 1.088   1.085 -0.003 1 6
OCSe Carbonyl selenide rC=Se 1.709   1.706 -0.003 1 3
BH Boron monohydride rBH 1.232   1.230 -0.003 1 2
CH4 Methane rCH 1.087 ±0.001 1.084 -0.003 1 2
CH3CH2CHO Propanal rCC 1.509   1.506 -0.003 2 3
CH3CH2CHO Propanal rCC 1.523   1.520 -0.003 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.644 -0.003 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.604 -0.003 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.562 -0.002 1 2
HS- mercapto anion rSH 1.343   1.341 -0.002 1 2
BO boron monoxide rB=O 1.205   1.203 -0.002 1 2
CH3CHO Acetaldehyde rCH 1.086   1.084 -0.002 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.081 -0.002 1 3
H2CS Thioformaldehyde rC=S 1.611   1.609 -0.001 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.011 -0.001 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.328 -0.001 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.091 -0.001 1 3
GeO Germanium monoxide rOGe 1.625   1.624 -0.001 1 2
C3H4 cyclopropene rCH 1.072   1.071 -0.001 2 4
SiH2F2 difluorosilane rSiH 1.462   1.461 0.000 1 4
C2H3 vinyl rCH 1.085   1.085 0.000 2 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.076 0.000 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.088 0.000 4 6
H2O Water rOH 0.958 ±0.000 0.958 0.000 1 2
CH3CCH propyne rCH 1.060   1.060 0.000 3 4
As4 Arsenic tetramer rAsAs 2.435   2.435 0.000 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.094 0.001 1 3
NH3BF3 Amminetrifluoroboron rBN 1.673   1.674 0.001 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.254 0.002 1 2
OH Hydroxyl radical rOH 0.970   0.972 0.002 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.769 0.002 1 4
F2 Fluorine diatomic rFF 1.412   1.414 0.002 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.780 0.003 1 4
NO+ nitric oxide cation rN=O 1.066   1.069 0.003 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.228 0.003 1 2
MgH magnesium monohydride rMgH 1.730   1.734 0.005 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.299 0.005 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.086 0.005 1 2
CH2CO Ketene rC=O 1.162   1.167 0.005 2 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.134 0.006 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.186 0.006 1 3
CF Fluoromethylidyne rCF 1.276   1.283 0.007 1 2
N2 Nitrogen diatomic rN#N 1.098   1.105 0.007 1 2
LiOH lithium hydroxide rLiO 1.582   1.589 0.008 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.470 0.008 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.654 0.008 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.059 0.008 1 2
C10H8 naphthalene rC:C 1.410   1.419 0.009 2 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.745 0.009 1 2
OH- hydroxide anion rOH 0.964   0.973 0.009 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.502 0.009 2 3
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.105 0.010 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.068 0.010 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.434 0.010 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.650 0.010 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.269 0.011 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.045 0.012 1 4
C2H Ethynyl radical rCH 1.047   1.060 0.013 1 3
HOCl hypochlorous acid rClO 1.697 ±0.001 1.712 0.015 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.949 0.015 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.612 0.016 1 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.513 0.016 1 2
SiF silicon monofluoride rSiF 1.604   1.621 0.017 1 2
C3O2 Carbon suboxide rC=O 1.146   1.163 0.017 2 4
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.684 0.018 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.189 0.019 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.283 0.019 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.780 0.021 1 2
PF2 Phosphorus difluoride rPF 1.579   1.601 0.022 1 2
S2 Sulfur diatomic rS=S 1.889   1.913 0.024 1 2
C3O2 Carbon suboxide rC=C 1.251   1.275 0.024 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.458 0.027 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.657 0.029 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.744 0.030 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.576 0.031 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.573 0.034 1 5
SCl sulfur monochloride rSCl 1.975   2.009 0.034 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.927 0.036 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.640 0.037 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.176 0.040 1 2
Br2 Bromine diatomic rBrBr 2.281   2.321 0.040 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.062 0.041 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.653 0.042 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.300 0.057 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.408 0.107 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.767 0.112 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.709 0.115 1 2
C4H10O Methyl propyl ether rCH 1.099   1.409 0.310 1 2
CaO Calcium monoxide rOCa 1.822   2.174 0.351 1 2
160 molecules.