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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 QCISD/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.207 3.122
Be2 Beryllium diatomic rBeBe 2.460 4.861 2.401
C4H6 1-Methylcyclopropene rCH 1.087 3.420 2.333
Mg2 Magnesium diatomic rMgMg 3.891 5.840 1.949
H2SO4 Sulfuric acid rOH 0.970 2.812 1.842
C4H6 1-Methylcyclopropene rCC 1.476 2.258 0.782
HSSSH trisulfane rHS 1.344 2.094 0.751
HSSSH trisulfane rHS 1.344 2.094 0.751
HSSSH trisulfane rHS 1.344 2.094 0.751
HSSSH trisulfane rHS 1.344 2.094 0.751
S4 Sulfur tetramer rSS 2.155 2.901 0.746
CH3CH2SH ethanethiol rCH 1.095 1.840 0.745
CH3CH2SH ethanethiol rCH 1.095 1.836 0.741
C4H6 1-Methylcyclopropene rCH 1.087 1.826 0.739
C4H6 1-Methylcyclopropene rCH 1.098 1.776 0.678
C4H6 1-Methylcyclopropene rCH 1.098 1.763 0.665
Ar2 Argon diatomic rArAr 3.758 4.317 0.559
ONNO NO dimer rNN 2.236 1.746 -0.490
CH3SO2NH2 methanesulfonamide rCN 1.207 1.690 0.483
C4H6 1-Methylcyclopropene rCH 1.070 1.508 0.438
C4H10O Methyl propyl ether rCC 1.530 1.093 -0.437
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
C4H6 1-Methylcyclopropene rCC 1.515 1.089 -0.426
C2H4F2 1,2-difluoroethane rCH 1.093 1.517 0.424
C2H4F2 1,2-difluoroethane rCH 1.093 1.506 0.413
S4 Sulfur tetramer rSS 2.155 2.564 0.409
Be2 Beryllium diatomic rBeBe 2.460 2.052 -0.408
CH2CHCH2F Allyl Fluoride rHC 1.130 1.499 0.369
CaO Calcium monoxide rOCa 1.822 2.191 0.369
CH2CHCH2F Allyl Fluoride rHC 1.130 1.496 0.366
C3H3NO Isoxazole rCH 1.075 1.428 0.353
GaP Gallium monophosphide rPGa 2.450 2.121 -0.329
GaP Gallium monophosphide rPGa 2.450 2.121 -0.329
GaP Gallium monophosphide rPGa 2.450 2.121 -0.329
GaP Gallium monophosphide rPGa 2.450 2.121 -0.329
CaS Calcium sulfide rSCa 2.318 2.632 0.314
CH3CH2SH ethanethiol rCC 1.528 1.840 0.312
C4H10O Methyl propyl ether rCH 1.099 1.411 0.312
CH3CH2SH ethanethiol rCC 1.528 1.836 0.308
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
K2 Potassium diatomic rKK 3.905 4.192 0.287
AlP Aluminum monophosphide rAlP 2.400 2.119 -0.281
AlP Aluminum monophosphide rAlP 2.400 2.119 -0.281
AlP Aluminum monophosphide rAlP 2.400 2.119 -0.281
S4 Sulfur tetramer rSS 1.898 2.146 0.248
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.277 0.237
C2H2+ acetylene cation rCH 1.077 1.312 0.236
Si2H2 disilyne rSiSi 2.215 1.990 -0.226
C4H6 1-Methylcyclopropene rCC 1.300 1.512 0.212
CaBr Calcium monobromide rCaBr 2.594 2.803 0.210
Si2H2 disilyne rSiH 1.668 1.459 -0.209
CaC Calcium monocarbide rCCa 2.302 2.501 0.200
S3 Sulfur trimer rSS 1.917 2.114 0.197
LiK Lithium Potassium rLiK 3.270 3.461 0.191
GaP Gallium monophosphide rPGa 2.450 2.261 -0.189
GaP Gallium monophosphide rPGa 2.450 2.261 -0.189
GaP Gallium monophosphide rPGa 2.450 2.261 -0.189
GaP Gallium monophosphide rPGa 2.450 2.261 -0.189
Si2H2 disilyne rSiH 1.668 1.488 -0.180
ClF3 Chlorine trifluoride rFCl 1.597 1.771 0.174
ClF3 Chlorine trifluoride rFCl 1.597 1.771 0.174
CaH Calcium monohydride rCaH 2.003 2.174 0.172
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.526 0.167
Na2 Sodium diatomic rNaNa 3.079 3.242 0.164
Na2 Sodium diatomic rNaNa 3.079 3.242 0.164
KOH Potassium hydroxide rOK 2.212 2.373 0.161
Ar2+ Argon diatomic cation rArAr 2.320 2.479 0.159
AlP Aluminum monophosphide rAlP 2.400 2.248 -0.152
AlP Aluminum monophosphide rAlP 2.400 2.248 -0.152
AlP Aluminum monophosphide rAlP 2.400 2.248 -0.152
AlP Aluminum monophosphide rAlP 2.400 2.248 -0.152
AlP Aluminum monophosphide rAlP 2.400 2.248 -0.152
AlP Aluminum monophosphide rAlP 2.400 2.248 -0.152
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.088 -0.152
GaP Gallium monophosphide rPGa 2.110 2.261 0.151
GaP Gallium monophosphide rPGa 2.110 2.261 0.151
GaP Gallium monophosphide rPGa 2.110 2.261 0.151
GaP Gallium monophosphide rPGa 2.110 2.261 0.151
KH Potassium hydride rKH 2.243 2.388 0.146
CaBr2 Calcium dibromide rCaBr 2.616 2.760 0.144
AlP Aluminum monophosphide rAlP 2.260 2.119 -0.141
AlP Aluminum monophosphide rAlP 2.260 2.119 -0.141
AlP Aluminum monophosphide rAlP 2.260 2.119 -0.141
GaP Gallium monophosphide rPGa 2.250 2.121 -0.129
GaP Gallium monophosphide rPGa 2.250 2.121 -0.129
GaP Gallium monophosphide rPGa 2.250 2.121 -0.129
GaP Gallium monophosphide rPGa 2.250 2.121 -0.129
NaK Sodium Potassium rNaK 3.589 3.708 0.119
GaP Gallium monophosphide rPGa 2.240 2.121 -0.119
GaP Gallium monophosphide rPGa 2.240 2.121 -0.119
GaP Gallium monophosphide rPGa 2.240 2.121 -0.119
GaP Gallium monophosphide rPGa 2.240 2.121 -0.119
N2 Nitrogen diatomic rNN 1.098 1.216 0.118
N2 Nitrogen diatomic rNN 1.098 1.216 0.118
N2 Nitrogen diatomic rNN 1.213 1.100 -0.113
N2 Nitrogen diatomic rNN 1.213 1.100 -0.113
N2 Nitrogen diatomic rNN 1.213 1.100 -0.113
N2 Nitrogen diatomic rNN 1.213 1.100 -0.113
AlP Aluminum monophosphide rAlP 2.220 2.119 -0.101
AlP Aluminum monophosphide rAlP 2.220 2.119 -0.101
AlP Aluminum monophosphide rAlP 2.220 2.119 -0.101
SeO3 selenium trioxide rSeO 1.688 1.598 -0.089
Si2H2 disilyne rSiSi 2.215 2.127 -0.089
CO Carbon monoxide rCO 1.128 1.211 0.083
Si2H2 disilyne rSiSi 2.215 2.134 -0.082
NaLi lithium sodium rLiNa 2.889 2.968 0.079
N2O4 Dinitrogen tetroxide rNN 1.782 1.707 -0.075
ClF3 Chlorine trifluoride rFCl 1.697 1.771 0.074
ClF3 Chlorine trifluoride rFCl 1.697 1.771 0.074
BN boron nitride rBN 1.325 1.251 -0.074
C2 Carbon diatomic rCC 1.243 1.313 0.070
B4H10 Tetraborane(10) rHB 1.484 1.415 -0.069
C4H8O2 Ethyl acetate rCO 1.448 1.514 0.066
TiO Titanium monoxide rO=Ti 1.620 1.685 0.065
B2 Boron diatomic rBB 1.590 1.525 -0.065
ScF Scandium monofluoride rFSc 1.788 1.851 0.063
BeCl2 Beryllium chloride rBeCl 1.750 1.812 0.062
FSN Thiazyl fluoride rFS 1.643 1.705 0.062
B4H10 Tetraborane(10) rHB 1.315 1.253 -0.062
OClO Chlorine dioxide rClO 1.470 1.530 0.061
BrO+ Bromine monoxide cation rOBr 1.635 1.695 0.060
GaCl3 Gallium trichloride rClGa 2.180 2.120 -0.060
GaCl3 Gallium trichloride rClGa 2.180 2.120 -0.060
SiC silicon monocarbide rCSi 1.722 1.664 -0.058
C2H2+ acetylene cation rCC 1.253 1.310 0.057
HClO4 perchloric acid rOCl 1.404 1.461 0.057
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.660 0.057
NCl nitrogen monochloride rNCl 1.611 1.667 0.056
SCl sulfur monochloride rSCl 1.975 2.031 0.056
SCl sulfur monochloride rSCl 1.975 2.031 0.056
TiCl Titanium Monochloride rClTi 2.265 2.320 0.056
Si2H2 disilyne rSiH 1.668 1.724 0.056
HCF Fluoromethylene rCH 1.138 1.085 -0.053
Cl2 Chlorine diatomic rClCl 1.988 2.041 0.053
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.083 0.053
NBr nitrogen monobromide rNBr 1.765 1.818 0.053
SiBr Silicon monobromide rSiBr 2.209 2.261 0.052
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.090 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
NaF sodium fluoride rNaF 1.926 1.976 0.050
144 molecules.