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Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at B2PLYP=FULLultrafine/6-31G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.096 -0.434 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.042 -0.035 1 2
C2H2O2 Ethanedial rCH 1.132   1.099 -0.033 1 3
C2H2O2 Ethanedial rCC 1.526   1.506 -0.020 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.099 -0.018 1 5
C4H8O2 Ethyl acetate rCH 1.105   1.090 -0.015 1 7
B2H6 Diborane rBH 1.200   1.187 -0.013 1 5
CH3CH2CHO Propanal rCH 1.115   1.104 -0.011 3 10
CH3CHO Acetaldehyde rCH 1.114   1.104 -0.010 1 4
HeH+ Helium hydride cation rHHe 0.790   0.780 -0.010 1 2
CH3CH2CHO Propanal rCH 1.103   1.094 -0.009 1 6
C8H8 cubane rCH 1.097   1.089 -0.008 1 9
CH2NH Methanimine rCH 1.103   1.095 -0.008 1 3
LiOH lithium hydroxide rOH 0.969   0.962 -0.007 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.011 -0.007 2 6
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.084 -0.007 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.465 -0.006 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.668 -0.005 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.086 -0.004 1 3
CH2 Methylene rCH 1.085   1.081 -0.004 1 2
CH3CH2CHO Propanal rCH 1.105   1.101 -0.004 2 8
C4H8O2 Ethyl acetate rCC 1.508   1.505 -0.003 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.083 -0.002 1 2
CH3CH2CHO Propanal rCH 1.096   1.094 -0.002 1 5
H2 Hydrogen diatomic rHH 0.741   0.740 -0.002 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.027 -0.002 1 2
CH3NO nitrosomethane rCH 1.094   1.093 -0.001 1 4
LiOH lithium hydroxide rLiO 1.582   1.580 -0.001 1 2
CH2CO Ketene rCH 1.083   1.081 -0.001 1 4
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.081 -0.001 1 4
CH3CCH propyne rCH 1.096   1.095 -0.001 1 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.091 0.000 2 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.099 0.000 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.093 0.000 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.094 0.000 4 10
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.082 0.000 2 5
CH3CHS Thioacetaldehyde rCH 1.098   1.099 0.001 2 6
C3H4 cyclopropene rCH 1.088   1.089 0.001 1 6
C3H6 Cyclopropane rCH 1.083   1.084 0.001 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.091 0.001 2 5
C4H8 cyclobutane rCH 1.093   1.095 0.001 1 5
C2H2 Acetylene rCH 1.063   1.065 0.001 1 3
CH3NO nitrosomethane rCH 1.092   1.094 0.002 1 5
CH3CHS Thioacetaldehyde rCH 1.089   1.091 0.002 1 4
CH3CH2CHO Propanal rCC 1.509   1.511 0.002 2 3
C3H8 Propane rCH 1.096   1.098 0.002 1 4
C4H8 cyclobutane rCH 1.091   1.093 0.002 1 6
C3H4 cyclopropene rCH 1.072   1.075 0.003 2 4
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.095 0.003 1 3
C2H Ethynyl radical rC#C 1.217   1.220 0.003 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.080 0.003 1 3
C4H8O2 Ethyl acetate rCC 1.515   1.518 0.003 5 6
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.088 0.004 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.086 0.004 1 3
CH3CCH propyne rCH 1.060   1.064 0.004 3 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.090 0.005 2 4
LiNH2 lithium amide rLiN 1.736 ±0.003 1.741 0.005 1 2
CH4 Methane rCH 1.087 ±0.001 1.092 0.005 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.097 0.005 3 6
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.335 0.006 1 2
CH3CHO Acetaldehyde rCH 1.086   1.092 0.006 2 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.481 0.006 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.095 0.007 4 6
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.542 0.007 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.487 0.007 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.544 0.008 1 2
C2H3 vinyl rCH 1.085   1.093 0.008 2 4
LiF lithium fluoride rLiF 1.564 ±0.000 1.572 0.008 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.540 0.009 1 2
CH3CH2CHO Propanal rCC 1.523   1.533 0.010 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.104 0.011 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.236 0.012 1 2
H2Se Hydrogen selenide rSeH 1.460   1.473 0.013 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.266 0.013 1 2
C10H8 naphthalene rC:C 1.410   1.424 0.014 2 3
HBr+ hydrogen bromide cation rHBr 1.448   1.463 0.014 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.525 0.014 1 2
H2O Water rOH 0.958 ±0.000 0.973 0.016 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.989 0.016 1 2
C2H2 Acetylene rC#C 1.203   1.218 0.016 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.672 0.017 1 2
BH Boron monohydride rBH 1.232   1.250 0.017 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.511 0.018 2 3
SiH3Cl chlorosilane rSiH 1.475   1.493 0.018 1 3
C2H Ethynyl radical rCH 1.047   1.065 0.018 1 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.533 0.018 1 3
C3H6 Cyclopropane rCC 1.501   1.520 0.019 1 2
CH Methylidyne rCH 1.120   1.139 0.019 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.500 0.020 1 2
SiH3F monofluorosilane rSiH 1.476   1.496 0.020 1 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.517 0.020 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.730 0.021 1 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.341 0.021 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.716 0.021 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.436 0.022 1 2
OH Hydroxyl radical rOH 0.970   0.993 0.023 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.445 0.024 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.549 0.024 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.777 0.024 1 2
GeH germylidene rGeH 1.588   1.612 0.024 1 2
CN Cyano radical rC#N 1.172   1.197 0.025 1 2
HS+ sulfur monohydride cation rSH 1.374   1.399 0.025 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.485 0.025 1 2
SiH2F2 difluorosilane rSiH 1.462   1.487 0.026 1 4
C3O2 Carbon suboxide rC=C 1.251   1.279 0.028 1 2
N3 azide radical rNN 1.181   1.211 0.030 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.947 0.030 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.359 0.030 1 4
BO boron monoxide rB=O 1.205   1.235 0.031 1 2
NaLi lithium sodium rLiNa 2.889   2.920 0.031 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.683 0.031 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.806 0.032 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.147 0.032 1 2
OCSe Carbonyl selenide rC=O 1.159   1.191 0.032 1 2
N2 Nitrogen diatomic rN#N 1.098   1.130 0.032 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.558 0.033 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.378 0.034 2 3
HF+ hydrogen fluoride cation rHF 1.014   1.049 0.035 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.165 0.037 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.207 0.037 1 2
CH2CO Ketene rC=O 1.162   1.199 0.037 2 3
MgH magnesium monohydride rMgH 1.730   1.768 0.038 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.383 0.038 2 3
C4H8O2 Ethyl acetate rC=O 1.203   1.242 0.039 2 4
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.332 0.040 1 2
NO+ nitric oxide cation rN=O 1.066   1.106 0.041 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.452 0.041 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.356 0.041 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.196 0.042 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.317 0.043 1 2
OH- hydroxide anion rOH 0.964   1.007 0.043 1 2
PH phosphorus monohydride rPH 1.422   1.466 0.044 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.309 0.044 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.225 0.045 1 3
SiH+ silicon monohydride cation rSiH 1.504   1.550 0.046 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.319 0.047 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.989 0.047 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.903 0.048 1 2
GeF Germanium monofluoride rFGe 1.745   1.794 0.049 1 2
SiH Silylidyne rSiH 1.520   1.570 0.050 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.782 0.051 1 2
HS- mercapto anion rSH 1.343   1.394 0.051 1 2
C3O2 Carbon suboxide rC=O 1.146   1.199 0.053 2 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.730 0.054 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.609 0.056 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.386 0.057 1 3
C5H6 Propellane rCC 1.596 ±0.005 1.655 0.059 2 5
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.410 0.060 1 4
H2CS Thioformaldehyde rC=S 1.611   1.672 0.061 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.592 0.062 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.987 0.062 1 4
GeO Germanium monoxide rOGe 1.625   1.693 0.068 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.421 0.069 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.716 0.069 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.735 0.069 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.566 0.069 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.328 0.070 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.518 0.070 5 6
F2 Fluorine diatomic rFF 1.412   1.483 0.071 1 2
FO Oxygen monofluoride rFO 1.354   1.427 0.073 1 2
HNO3 Nitric acid rNO 1.406   1.480 0.074 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.728 0.074 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.009 0.075 1 2
O2 Oxygen diatomic rO=O 1.208   1.282 0.075 1 2
CF Fluoromethylidyne rCF 1.276   1.353 0.077 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.102 0.082 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.855 0.088 1 4
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.557 0.090 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.103 0.091 1 2
PS phosphorus sulfide rP=S 1.900   1.994 0.094 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.338 0.095 1 2
PN Phosphorus mononitride rP#N 1.491   1.587 0.096 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.181 0.100 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.614 0.104 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.867 0.108 1 2
SiH3F monofluorosilane rSiF 1.595   1.704 0.110 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.888 0.111 1 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.702 0.112 1 2
SiF silicon monofluoride rSiF 1.604   1.718 0.114 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.691 0.114 1 5
SeO Selenium monoxide rSeO 1.639 ±0.001 1.754 0.115 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.413 0.119 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.728 0.121 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.052 0.123 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.592 0.130 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.300 0.136 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.303 0.137 1 2
PF2 Phosphorus difluoride rPF 1.579   1.716 0.137 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.235 0.139 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.673 0.139 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.788 0.142 1 2
SF Monosulfur monofluoride rSF 1.599   1.743 0.144 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.775 0.147 1 2
BrO Bromine monoxide rOBr 1.718   1.865 0.148 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.845 0.148 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.182 0.149 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.202 0.152 1 2
As4 Arsenic tetramer rAsAs 2.435   2.590 0.155 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.761 0.165 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.766 0.170 1 3
CFCl chlorofluoromethylene rCCl 1.714   1.890 0.176 1 3
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.333 0.176 1 2
PO Phosphorus monoxide rP=O 1.476   1.654 0.179 1 2
SO Sulfur monoxide rS=O 1.481   1.662 0.181 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.249 0.182 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.243 0.182 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.733 0.188 1 4
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.799 0.188 1 2
Br2 Bromine diatomic rBrBr 2.281   2.470 0.189 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.494 0.192 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.616 0.192 1 2
S2 Sulfur diatomic rS=S 1.889   2.085 0.196 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.339 0.203 1 2
SSO Disulfur monoxide rS=O 1.456   1.664 0.208 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.752 0.213 1 5
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.645 0.214 1 2
SCl sulfur monochloride rSCl 1.975   2.194 0.219 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.819 0.226 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.295 0.237 1 3
SSO Disulfur monoxide rS=S 1.884   2.126 0.242 2 3
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.970 0.257 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   2.156 0.264 1 2
CaO Calcium monoxide rOCa 1.822   2.107 0.285 1 2
C4H10O Methyl propyl ether rCH 1.099   1.452 0.353 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.991 0.388 1 3
227 molecules.