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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 TPSSh/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.314 -107.186
CH3CH2SH ethanethiol rCH 1.095 1.839 0.744
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.540 0.449
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
Be2 Beryllium diatomic rBeBe 2.460 2.028 -0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.093 -0.429
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.092 -0.404
NH3NH3 Ammonia Dimer rCC 1.394 1.006 -0.388
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
GaP Gallium monophosphide rPGa 2.450 2.078 -0.372
GaP Gallium monophosphide rPGa 2.450 2.078 -0.372
GaP Gallium monophosphide rPGa 2.450 2.078 -0.372
GaP Gallium monophosphide rPGa 2.450 2.078 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
Mg2 Magnesium diatomic rMgMg 3.891 3.555 -0.335
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.413 0.326
AlP Aluminum monophosphide rAlP 2.400 2.076 -0.324
AlP Aluminum monophosphide rAlP 2.400 2.076 -0.324
AlP Aluminum monophosphide rAlP 2.400 2.076 -0.324
Ar2 Argon dimer rArAr 3.758 4.079 0.321
C3H3NO Oxazole rCH 1.075 1.390 0.315
CH3CH2SH ethanethiol rCC 1.528 1.839 0.311
C4H8O2 Ethyl acetate rCO 1.203 1.509 0.306
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.524 0.299
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.277 0.237
GaP Gallium monophosphide rPGa 2.450 2.233 -0.217
GaP Gallium monophosphide rPGa 2.450 2.233 -0.217
GaP Gallium monophosphide rPGa 2.450 2.233 -0.217
GaP Gallium monophosphide rPGa 2.450 2.233 -0.217
ClF3 Chlorine trifluoride rFCl 1.597 1.788 0.191
ClF3 Chlorine trifluoride rFCl 1.597 1.788 0.191
AlP Aluminum monophosphide rAlP 2.400 2.212 -0.188
AlP Aluminum monophosphide rAlP 2.400 2.212 -0.188
AlP Aluminum monophosphide rAlP 2.400 2.212 -0.188
AlP Aluminum monophosphide rAlP 2.260 2.076 -0.184
AlP Aluminum monophosphide rAlP 2.260 2.076 -0.184
AlP Aluminum monophosphide rAlP 2.260 2.076 -0.184
GaP Gallium monophosphide rPGa 2.250 2.078 -0.172
GaP Gallium monophosphide rPGa 2.250 2.078 -0.172
GaP Gallium monophosphide rPGa 2.250 2.078 -0.172
GaP Gallium monophosphide rPGa 2.250 2.078 -0.172
GaP Gallium monophosphide rPGa 2.240 2.078 -0.162
GaP Gallium monophosphide rPGa 2.240 2.078 -0.162
GaP Gallium monophosphide rPGa 2.240 2.078 -0.162
GaP Gallium monophosphide rPGa 2.240 2.078 -0.162
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
AlP Aluminum monophosphide rAlP 2.220 2.076 -0.144
AlP Aluminum monophosphide rAlP 2.220 2.076 -0.144
AlP Aluminum monophosphide rAlP 2.220 2.076 -0.144
GaP Gallium monophosphide rPGa 2.110 2.233 0.123
GaP Gallium monophosphide rPGa 2.110 2.233 0.123
GaP Gallium monophosphide rPGa 2.110 2.233 0.123
GaP Gallium monophosphide rPGa 2.110 2.233 0.123
Ne2+ Neon dimer cation rNeNe 1.765 1.881 0.116
C5H8O Cyclopentanone rCH 1.095 1.209 0.114
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.707 0.104
C3H3NO Oxazole rCN 1.395 1.293 -0.102
C12H8 biphenylene rCC 1.524 1.422 -0.102
ClF3 Chlorine trifluoride rFCl 1.697 1.788 0.091
ClF3 Chlorine trifluoride rFCl 1.697 1.788 0.091
CHCCH2CH3 1-Butyne rCC 1.457 1.539 0.082
SiC silicon monocarbide rCSi 1.722 1.647 -0.075
C12H8 biphenylene rCC 1.432 1.506 0.074
ClF3 Chlorine trifluoride rFCl 1.597 1.670 0.074
ClF3 Chlorine trifluoride rFCl 1.597 1.670 0.074
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.104 0.073
C2 Carbon diatomic rCC 1.243 1.312 0.069
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.782 0.069
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.062
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.650 0.060
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.599 0.060
Cl2 Chlorine diatomic rClCl 1.988 2.043 0.055
BN boron nitride rBN 1.325 1.270 -0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
SCl2 Sulfur dichloride rSCl 2.014 2.065 0.051
83 molecules.