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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at CCSD(T)/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.769 -0.820
CH3CH2SH ethanethiol rCH 1.095 1.851 0.756
Mg2 Magnesium diatomic rMgMg 3.891 4.532 0.641
Mg2 Magnesium diatomic rMgMg 3.891 4.532 0.641
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.546 0.455
CH3CH2SH ethanethiol rCH 1.089 1.535 0.446
CH3CH2SH ethanethiol rCH 1.092 1.535 0.443
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.102 -0.438
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.530 0.438
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.105 -0.417
Be2 Beryllium diatomic rBeBe 2.460 2.053 -0.407
Be2 Beryllium diatomic rBeBe 2.460 2.053 -0.407
NH3NH3 Ammonia Dimer rCC 1.394 1.024 -0.370
NH3NH3 Ammonia Dimer rCC 1.394 1.024 -0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
NH3NH3 Ammonia Dimer rCC 1.389 1.027 -0.362
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.427 0.340
Al2 Aluminum diatomic rAlAl 2.701 3.026 0.324
CH3CH2SH ethanethiol rCC 1.528 1.851 0.323
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.537 0.312
CH3CH2SH ethanethiol rCS 1.820 1.535 -0.285
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.320 0.280
Ar2 Argon dimer rArAr 3.758 3.990 0.232
ClF3 Chlorine trifluoride rFCl 1.597 1.786 0.189
ClF3 Chlorine trifluoride rFCl 1.597 1.786 0.189
Be2 Beryllium diatomic rBeBe 2.460 2.635 0.175
C5H8O Cyclopentanone rCH 1.095 1.224 0.129
CH3CH2O Ethoxy radical rCC 1.521 1.394 -0.127
Na2 Sodium diatomic rNaNa 3.079 3.203 0.125
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.119 -0.121
Ne2 Neon dimer rNeNe 3.100 3.215 0.115
Si2 Silicon diatomic rSiSi 2.246 2.133 -0.113
C2 Carbon diatomic rCC 1.243 1.341 0.099
C2 Carbon diatomic rCC 1.243 1.341 0.099
CO Carbon monoxide rCO 1.128 1.223 0.095
ClF3 Chlorine trifluoride rFCl 1.697 1.786 0.089
ClF3 Chlorine trifluoride rFCl 1.697 1.786 0.089
CHCCH2CH3 1-Butyne rCC 1.457 1.545 0.088
SO2F2 Sulfuryl fluoride rFS 1.530 1.611 0.081
AlCl Aluminum monochloride rAlCl 2.130 2.210 0.080
NaLi lithium sodium rLiNa 2.889 2.968 0.079
F2SO Thionyl Fluoride rFS 1.585 1.662 0.077
NaBr Sodium Bromide rNaBr 2.502 2.578 0.076
Cl2 Chlorine diatomic rClCl 1.988 2.062 0.074
Cl2 Chlorine diatomic rClCl 1.988 2.062 0.074
SO Sulfur monoxide rSO 1.481 1.555 0.074
SO Sulfur monoxide rSO 1.481 1.555 0.074
S2 Sulfur diatomic rSS 1.889 1.963 0.073
PF phosphorus monofluoride rFP 1.593 1.666 0.073
AlN Aluminum nitride rNAl 1.786 1.859 0.073
PF+ phosphorus monofluoride cation rFP 1.500 1.573 0.072
B2 Boron diatomic rBB 1.590 1.662 0.072
B2 Boron diatomic rBB 1.590 1.662 0.072
LiBr Lithium Bromide rLiBr 2.170 2.242 0.072
SCl sulfur monochloride rSCl 1.975 2.046 0.071
SCl sulfur monochloride rSCl 1.975 2.046 0.071
SCl sulfur monochloride rSCl 1.975 2.046 0.071
BeCl2 Beryllium chloride rBeCl 1.750 1.820 0.070
PCl phosphorus chloride rPCl 2.018 2.087 0.069
Cl2+ chlorine diatomic cation rClCl 1.892 1.960 0.069
NaS Sodium sulfide rNaS 2.489 2.558 0.069
Br2 Bromine diatomic rBrBr 2.281 2.349 0.068
GaAs Gallium arsenide rGaAs 2.530 2.598 0.068
SiF silicon monofluoride rSiF 1.604 1.672 0.068
SiF silicon monofluoride rSiF 1.604 1.672 0.068
BrCl Bromine monochloride rClBr 2.136 2.204 0.068
PF phosphorus monofluoride rFP 1.593 1.660 0.067
LiCl lithium chloride rLiCl 2.021 2.087 0.067
LiCl lithium chloride rLiCl 2.021 2.087 0.067
SiF3 Silicon trifluoride radical rFSi 1.565 1.632 0.067
NaCl Sodium Chloride rNaCl 2.361 2.427 0.067
NaCl Sodium Chloride rNaCl 2.361 2.427 0.067
SCl2 Sulfur dichloride rSCl 2.014 2.080 0.066
SiF2 Silicon difluoride rFSi 1.590 1.656 0.066
LiS Lithium monosulfide rLiS 2.150 2.215 0.066
Al2 Aluminum diatomic rAlAl 2.701 2.767 0.066
Al2 Aluminum diatomic rAlAl 2.701 2.767 0.066
SF2 sulfur difluoride rSF 1.587 1.653 0.065
SO2 Sulfur dioxide rSO 1.432 1.497 0.065
H2S2 Disulfane rSS 2.056 2.121 0.065
Se2 Selenium diatomic rSeSe 2.166 2.230 0.064
ScF Scandium monofluoride rFSc 1.788 1.852 0.064
NCl nitrogen monochloride rNCl 1.611 1.674 0.063
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.093 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.063
SF Monosulfur monofluoride rSF 1.599 1.663 0.063
SF Monosulfur monofluoride rSF 1.599 1.663 0.063
GaCl Gallium monochloride rClGa 2.202 2.265 0.063
AlC Aluminum carbide rCAl 1.955 2.017 0.062
PO- phosphorus monoxide anion rOP 1.540 1.602 0.062
ClF3 Chlorine trifluoride rFCl 1.597 1.658 0.061
ClF3 Chlorine trifluoride rFCl 1.597 1.658 0.061
GeCl Germanium monochloride rClGe 2.164 2.224 0.061
NaF sodium fluoride rNaF 1.926 1.986 0.060
NaF sodium fluoride rNaF 1.926 1.986 0.060
MgS magnesium sulfide rMgS 2.143 2.203 0.060
MgCl magnesium monochloride rMgCl 2.199 2.258 0.059
SO Sulfur monoxide rSO 1.481 1.540 0.058
SO Sulfur monoxide rSO 1.481 1.540 0.058
SO Sulfur monoxide rSO 1.481 1.540 0.058
SO Sulfur monoxide rSO 1.481 1.540 0.058
SeO Selenium monoxide rSeO 1.639 1.697 0.058
ClF Chlorine monofluoride rFCl 1.628 1.685 0.057
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.083 0.057
SiH2Cl2 dichlorosilane rSiCl 2.033 2.090 0.057
F2SO Thionyl Fluoride rOS 1.413 1.469 0.056
S2 Sulfur diatomic rSS 1.889 1.945 0.056
S2 Sulfur diatomic rSS 1.889 1.945 0.056
HCO Formyl radical rCH 1.080 1.135 0.055
HCO Formyl radical rCH 1.080 1.135 0.055
SO Sulfur monoxide rOS 1.500 1.555 0.055
SO Sulfur monoxide rOS 1.500 1.555 0.055
Li2 Lithium diatomic rLiLi 2.673 2.727 0.054
Li2 Lithium diatomic rLiLi 2.673 2.727 0.054
SO+ sulfur monoxide cation rOS 1.424 1.478 0.054
BeF Beryllium monofluoride rBeF 1.361 1.413 0.052
BeF Beryllium monofluoride rBeF 1.361 1.413 0.052
BrO Bromine monoxide rOBr 1.718 1.770 0.052
S2+ sulfur dimer cation rSS 1.825 1.877 0.052
GaAs Gallium arsenide rGaAs 2.530 2.582 0.052
SO2F2 Sulfuryl fluoride rOS 1.405 1.457 0.052
PCl phosphorus chloride rPCl 2.018 2.069 0.052
PBr3 Phosphorus tribromide rPBr 2.220 2.272 0.052
HCNO fulminic acid rHC 1.027 1.078 0.051
BC boron monocarbide rBC 1.491 1.441 -0.051
SiS silicon monosulfide rSiS 1.929 1.980 0.050
127 molecules.