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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 B1B95/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.312 -107.188
Ne2 Neon dimer rNeNe 3.100 4.055 0.955
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
CH3CH2SH ethanethiol rCH 1.095 1.822 0.727
C3H6O 2-Propen-1-ol rOH 0.960 1.492 0.532
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.531 0.440
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH3CH2SH ethanethiol rCH 1.089 1.519 0.430
C4H6O2 2,3-Butanedione rCH 1.114 1.543 0.429
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
CH3CH2SH ethanethiol rCH 1.092 1.519 0.427
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.521 0.408
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
GaP Gallium monophosphide rPGa 2.450 2.060 -0.390
GaP Gallium monophosphide rPGa 2.450 2.060 -0.390
GaP Gallium monophosphide rPGa 2.450 2.060 -0.390
GaP Gallium monophosphide rPGa 2.450 2.060 -0.390
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.493 0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
AlP Aluminum monophosphide rAlP 2.400 2.075 -0.325
AlP Aluminum monophosphide rAlP 2.400 2.075 -0.325
AlP Aluminum monophosphide rAlP 2.400 2.075 -0.325
Al2 Aluminum diatomic rAlAl 2.701 3.018 0.316
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.402 0.315
Be2 Beryllium diatomic rBeBe 2.460 2.149 -0.311
C3H3NO Oxazole rCH 1.075 1.383 0.308
ONNO NO dimer rNN 2.236 1.931 -0.305
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
C4H8O2 1,3-Dioxane rCH 1.095 1.397 0.302
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
C4H8O2 Ethyl acetate rCO 1.203 1.499 0.296
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.513 0.288
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.514 -0.282
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.515 -0.281
Ar2 Argon dimer rArAr 3.758 4.038 0.280
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.270 0.230
Mg2 Magnesium diatomic rMgMg 3.891 3.667 -0.224
Mg2 Magnesium diatomic rMgMg 3.891 3.667 -0.224
Al2 Aluminum diatomic rAlAl 2.701 2.480 -0.221
Al2 Aluminum diatomic rAlAl 2.701 2.480 -0.221
Si2 Silicon diatomic rSiSi 2.246 2.049 -0.197
GaP Gallium monophosphide rPGa 2.250 2.060 -0.190
GaP Gallium monophosphide rPGa 2.250 2.060 -0.190
GaP Gallium monophosphide rPGa 2.250 2.060 -0.190
GaP Gallium monophosphide rPGa 2.250 2.060 -0.190
AlP Aluminum monophosphide rAlP 2.400 2.215 -0.185
AlP Aluminum monophosphide rAlP 2.400 2.215 -0.185
AlP Aluminum monophosphide rAlP 2.400 2.215 -0.185
AlP Aluminum monophosphide rAlP 2.260 2.075 -0.185
AlP Aluminum monophosphide rAlP 2.260 2.075 -0.185
AlP Aluminum monophosphide rAlP 2.260 2.075 -0.185
GaP Gallium monophosphide rPGa 2.240 2.060 -0.180
GaP Gallium monophosphide rPGa 2.240 2.060 -0.180
GaP Gallium monophosphide rPGa 2.240 2.060 -0.180
GaP Gallium monophosphide rPGa 2.240 2.060 -0.180
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
CH3CH2O Ethoxy radical rCC 1.521 1.360 -0.161
ClF3 Chlorine trifluoride rFCl 1.597 1.747 0.150
ClF3 Chlorine trifluoride rFCl 1.597 1.747 0.150
AlP Aluminum monophosphide rAlP 2.220 2.075 -0.145
AlP Aluminum monophosphide rAlP 2.220 2.075 -0.145
AlP Aluminum monophosphide rAlP 2.220 2.075 -0.145
CaCl calcium monochloride rClCa 2.437 2.563 0.126
C5H8O Cyclopentanone rCH 1.095 1.209 0.114
C12H8 biphenylene rCC 1.524 1.416 -0.108
C12H8 biphenylene rCC 1.524 1.416 -0.108
C3H3NO Oxazole rCN 1.395 1.288 -0.108
AlN Aluminum nitride rNAl 1.786 1.682 -0.105
LiK Lithium Potassium rLiK 3.270 3.371 0.101
SiP Silicon monophosphide rSiP 2.078 1.977 -0.101
GaP Gallium monophosphide rPGa 2.110 2.200 0.090
GaP Gallium monophosphide rPGa 2.110 2.200 0.090
GaP Gallium monophosphide rPGa 2.110 2.200 0.090
GaP Gallium monophosphide rPGa 2.110 2.200 0.090
SiC silicon monocarbide rCSi 1.722 1.642 -0.080
Be2 Beryllium diatomic rBeBe 2.460 2.539 0.079
CO Carbon monoxide rCO 1.128 1.206 0.078
SiC silicon monocarbide rCSi 1.722 1.644 -0.078
NaK Sodium Potassium rNaK 3.589 3.513 -0.076
ClFO3 Perchloryl fluoride rFCl 1.598 1.673 0.075
GaCl3 Gallium trichloride rClGa 2.180 2.106 -0.074
CHCCH2CH3 1-Butyne rCC 1.457 1.530 0.073
Li2 Lithium diatomic rLiLi 2.673 2.743 0.070
Li2 Lithium diatomic rLiLi 2.673 2.743 0.070
BC boron monocarbide rBC 1.491 1.422 -0.069
C12H8 biphenylene rCC 1.432 1.500 0.068
C12H8 biphenylene rCC 1.432 1.500 0.068
Be2 Beryllium diatomic rBeBe 2.460 2.528 0.068
C2 Carbon diatomic rCC 1.243 1.310 0.067
C2 Carbon diatomic rCC 1.243 1.310 0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
He2+ helium dimer cation rHeHe 1.081 1.146 0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
K2 Potassium dimer rKK 3.905 3.970 0.065
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
Ne2+ Neon dimer cation rNeNe 1.765 1.824 0.059
B2 Boron diatomic rBB 1.590 1.649 0.059
B2 Boron diatomic rBB 1.590 1.649 0.059
B2 Boron diatomic rBB 1.590 1.648 0.058
B2 Boron diatomic rBB 1.590 1.648 0.058
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.343 -0.057
BN boron nitride rBN 1.325 1.269 -0.056
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
C5H10 2-Pentene, (E)- rCC 1.576 1.521 -0.055
BN boron nitride rBN 1.325 1.271 -0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.747 0.050
ClF3 Chlorine trifluoride rFCl 1.697 1.747 0.050
GaP Gallium monophosphide rPGa 2.250 2.200 -0.050
GaP Gallium monophosphide rPGa 2.250 2.200 -0.050
GaP Gallium monophosphide rPGa 2.250 2.200 -0.050
GaP Gallium monophosphide rPGa 2.250 2.200 -0.050
130 molecules.