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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 MP2=FULL/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.322 -107.178
Be2 Beryllium diatomic rBeBe 2.460 4.222 1.762
C3H4 cyclopropene rCH 1.088 2.486 1.398
Mg2 Magnesium diatomic rMgMg 3.891 2.552 -1.338
Mg2 Magnesium diatomic rMgMg 3.891 2.552 -1.338
C3H4 cyclopropene rCH 1.072 2.307 1.235
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
CH3CH2SH ethanethiol rCH 1.095 1.818 0.723
Be2 Beryllium diatomic rBeBe 2.460 1.795 -0.665
C3H6O 2-Propen-1-ol rOH 0.960 1.492 0.532
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.085 -0.455
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.530 0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.089 -0.433
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.089 1.519 0.430
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CH2SH ethanethiol rCH 1.092 1.519 0.427
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.515 0.423
C4H6O2 2,3-Butanedione rCH 1.114 1.537 0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.522 0.409
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.089 -0.407
GaP Gallium monophosphide rPGa 2.450 2.045 -0.405
GaP Gallium monophosphide rPGa 2.450 2.045 -0.405
GaP Gallium monophosphide rPGa 2.450 2.045 -0.405
GaP Gallium monophosphide rPGa 2.450 2.045 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.497 0.386
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
AlP Aluminum monophosphide rAlP 2.400 2.050 -0.350
AlP Aluminum monophosphide rAlP 2.400 2.050 -0.350
AlP Aluminum monophosphide rAlP 2.400 2.050 -0.350
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.418 0.331
C4H8O2 1,3-Dioxane rCH 1.095 1.411 0.316
C3H3NO Oxazole rCH 1.075 1.390 0.315
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
C4H8O2 Ethyl acetate rCO 1.203 1.502 0.299
Ar2 Argon dimer rArAr 3.758 4.052 0.294
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.516 0.291
CH3CH2SH ethanethiol rCC 1.528 1.818 0.290
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.515 -0.281
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.516 -0.280
FO2 Dioxygen monofluoride rFO 1.649 1.385 -0.264
GaP Gallium monophosphide rPGa 2.450 2.193 -0.257
GaP Gallium monophosphide rPGa 2.450 2.193 -0.257
GaP Gallium monophosphide rPGa 2.450 2.193 -0.257
GaP Gallium monophosphide rPGa 2.450 2.193 -0.257
Al2 Aluminum diatomic rAlAl 2.701 2.950 0.249
Al2 Aluminum diatomic rAlAl 2.701 2.468 -0.233
Al2 Aluminum diatomic rAlAl 2.701 2.468 -0.233
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.260 0.220
AlP Aluminum monophosphide rAlP 2.260 2.050 -0.210
AlP Aluminum monophosphide rAlP 2.260 2.050 -0.210
AlP Aluminum monophosphide rAlP 2.260 2.050 -0.210
GaP Gallium monophosphide rPGa 2.250 2.045 -0.205
GaP Gallium monophosphide rPGa 2.250 2.045 -0.205
GaP Gallium monophosphide rPGa 2.250 2.045 -0.205
GaP Gallium monophosphide rPGa 2.250 2.045 -0.205
AlP Aluminum monophosphide rAlP 2.400 2.198 -0.202
AlP Aluminum monophosphide rAlP 2.400 2.198 -0.202
AlP Aluminum monophosphide rAlP 2.400 2.198 -0.202
B2 Boron diatomic rBB 1.590 1.389 -0.201
GaP Gallium monophosphide rPGa 2.240 2.045 -0.195
GaP Gallium monophosphide rPGa 2.240 2.045 -0.195
GaP Gallium monophosphide rPGa 2.240 2.045 -0.195
GaP Gallium monophosphide rPGa 2.240 2.045 -0.195
ClF3 Chlorine trifluoride rFCl 1.597 1.776 0.179
ClF3 Chlorine trifluoride rFCl 1.597 1.776 0.179
Si2 Silicon diatomic rSiSi 2.246 2.068 -0.178
AlP Aluminum monophosphide rAlP 2.220 2.050 -0.170
AlP Aluminum monophosphide rAlP 2.220 2.050 -0.170
AlP Aluminum monophosphide rAlP 2.220 2.050 -0.170
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.074 -0.166
K2 Potassium dimer rKK 3.905 4.063 0.158
FO Oxygen monofluoride rFO 1.354 1.510 0.156
FO Oxygen monofluoride rFO 1.354 1.510 0.156
NO3 Nitrogen trioxide rNO 1.238 1.389 0.152
CaOH Calcium monohydroxide rOCa 1.976 2.118 0.142
AlN Aluminum nitride rNAl 1.786 1.645 -0.142
CaCl calcium monochloride rClCa 2.437 2.572 0.135
CaF Calcium monofluoride rFCa 1.967 2.101 0.134
C5H8O Cyclopentanone rCH 1.095 1.225 0.130
CH3CH2O Ethoxy radical rCC 1.521 1.391 -0.130
LiK Lithium Potassium rLiK 3.270 3.395 0.125
ClFO3 Perchloryl fluoride rFCl 1.598 1.712 0.114
CaH Calcium monohydride rHCa 2.003 2.111 0.109
CaH Calcium monohydride rHCa 2.003 2.111 0.109
BC boron monocarbide rBC 1.491 1.386 -0.105
Li2 Lithium diatomic rLiLi 2.673 2.777 0.104
Li2 Lithium diatomic rLiLi 2.673 2.777 0.104
C12H8 biphenylene rCC 1.524 1.421 -0.103
C12H8 biphenylene rCC 1.524 1.421 -0.103
KF Potassium Fluoride rKF 2.171 2.272 0.100
KCl Potassium Chloride rKCl 2.667 2.761 0.095
C3H3NO Oxazole rCN 1.395 1.303 -0.092
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.694 0.091
F2+ flourine diatomic cation rFF 1.322 1.412 0.090
VO Vanadium monoxide rVO 1.589 1.502 -0.087
SiP Silicon monophosphide rSiP 2.078 1.990 -0.087
SiP Silicon monophosphide rSiP 2.078 1.993 -0.085
GaP Gallium monophosphide rPGa 2.110 2.193 0.083
GaP Gallium monophosphide rPGa 2.110 2.193 0.083
GaP Gallium monophosphide rPGa 2.110 2.193 0.083
GaP Gallium monophosphide rPGa 2.110 2.193 0.083
KBr Potassium Bromide rKBr 2.821 2.903 0.082
NaLi lithium sodium rLiNa 2.889 2.971 0.082
PS phosphorus sulfide rPS 1.900 1.819 -0.081
PS phosphorus sulfide rPS 1.900 1.819 -0.081
FNO Nitrosyl fluoride rNF 1.512 1.592 0.080
FNO2 Nitryl fluoride rNF 1.467 1.547 0.080
C2 Carbon diatomic rCC 1.243 1.322 0.079
C2 Carbon diatomic rCC 1.243 1.322 0.079
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.079
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.079
Si2 Silicon diatomic rSiSi 2.246 2.167 -0.079
LiO lithium oxide rLiO 1.688 1.611 -0.078
LiO lithium oxide rLiO 1.688 1.611 -0.078
C12H8 biphenylene rCC 1.432 1.506 0.074
C12H8 biphenylene rCC 1.432 1.506 0.074
Na2 Sodium diatomic rNaNa 3.079 3.152 0.073
CHCCH2CH3 1-Butyne rCC 1.457 1.530 0.073
SF Monosulfur monofluoride rSF 1.599 1.672 0.072
N2O3 Dinitrogen trioxide rNN 1.864 1.935 0.071
O2+ diatomic oxygen cation rOO 1.116 1.186 0.070
O2+ diatomic oxygen cation rOO 1.116 1.186 0.070
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.331 -0.069
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.781 0.068
SO Sulfur monoxide rSO 1.481 1.549 0.068
SO Sulfur monoxide rSO 1.481 1.549 0.068
B2 Boron diatomic rBB 1.590 1.523 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
GaCl3 Gallium trichloride rClGa 2.180 2.113 -0.067
FNO3 Fluorine nitrate rNO 1.507 1.573 0.066
O2 Oxygen diatomic rOO 1.208 1.273 0.066
GaP Gallium monophosphide rPGa 2.110 2.045 -0.065
GaP Gallium monophosphide rPGa 2.110 2.045 -0.065
GaP Gallium monophosphide rPGa 2.110 2.045 -0.065
GaP Gallium monophosphide rPGa 2.110 2.045 -0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
SO2F2 Sulfuryl fluoride rFS 1.530 1.592 0.062
AlP Aluminum monophosphide rAlP 2.260 2.198 -0.062
AlP Aluminum monophosphide rAlP 2.260 2.198 -0.062
AlP Aluminum monophosphide rAlP 2.260 2.198 -0.062
HClO4 perchloric acid rOCl 1.641 1.702 0.061
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
SeO Selenium monoxide rSeO 1.639 1.699 0.059
F2SO Thionyl Fluoride rFS 1.585 1.643 0.058
HCF Fluoromethylene rCH 1.138 1.081 -0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.493 -0.057
GaP Gallium monophosphide rPGa 2.250 2.193 -0.057
GaP Gallium monophosphide rPGa 2.250 2.193 -0.057
GaP Gallium monophosphide rPGa 2.250 2.193 -0.057
GaP Gallium monophosphide rPGa 2.250 2.193 -0.057
BrNO Nitrosyl bromide rNBr 2.140 2.197 0.057
SO+ sulfur monoxide cation rOS 1.424 1.480 0.056
KH Potassium hydride rHK 2.243 2.296 0.054
C5H10 2-Pentene, (E)- rCC 1.576 1.522 -0.054
BH Boron monohydride rBH 1.232 1.180 -0.052
SSO Disulfur monoxide rSO 1.456 1.507 0.051
ClNO Nitrosyl chloride rNCl 1.975 2.026 0.051
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.590 0.051
166 molecules.