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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 MP2/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.317 -107.183
Be2 Beryllium diatomic rBeBe 2.460 4.074 1.614
FO2 Dioxygen monofluoride rFO 1.649 2.720 1.071
CH3CH2SH ethanethiol rCH 1.095 1.822 0.727
CH3CH2SH ethanethiol rCH 1.095 1.818 0.723
Ar2 Argon dimer rArAr 3.758 4.352 0.594
C3H6O 2-Propen-1-ol rOH 0.960 1.497 0.537
Mg2 Magnesium diatomic rMgMg 3.891 4.396 0.506
Mg2 Magnesium diatomic rMgMg 3.891 4.396 0.506
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.091 -0.449
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.535 0.444
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
Be2 Beryllium diatomic rBeBe 2.460 2.027 -0.433
Be2 Beryllium diatomic rBeBe 2.460 2.027 -0.433
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
C4H6O2 2,3-Butanedione rCH 1.114 1.544 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.093 -0.403
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
GaP Gallium monophosphide rPGa 2.450 2.068 -0.382
GaP Gallium monophosphide rPGa 2.450 2.068 -0.382
GaP Gallium monophosphide rPGa 2.450 2.068 -0.382
GaP Gallium monophosphide rPGa 2.450 2.068 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
AlP Aluminum monophosphide rAlP 2.400 2.048 -0.352
AlP Aluminum monophosphide rAlP 2.400 2.048 -0.352
AlP Aluminum monophosphide rAlP 2.400 2.048 -0.352
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.409 0.322
C3H3NO Oxazole rCH 1.075 1.388 0.313
C4H8O2 1,3-Dioxane rCH 1.095 1.403 0.308
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.521 0.296
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
Al2 Aluminum diatomic rAlAl 2.701 2.991 0.290
CH3CH2SH ethanethiol rCC 1.528 1.818 0.290
Ne2 Neon dimer rNeNe 3.100 2.820 -0.280
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.518 -0.278
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.520 -0.276
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
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.256 0.216
AlP Aluminum monophosphide rAlP 2.260 2.048 -0.212
AlP Aluminum monophosphide rAlP 2.260 2.048 -0.212
AlP Aluminum monophosphide rAlP 2.260 2.048 -0.212
AlP Aluminum monophosphide rAlP 2.400 2.193 -0.207
AlP Aluminum monophosphide rAlP 2.400 2.193 -0.207
AlP Aluminum monophosphide rAlP 2.400 2.193 -0.207
B2 Boron diatomic rBB 1.590 1.387 -0.203
ClF3 Chlorine trifluoride rFCl 1.597 1.790 0.193
ClF3 Chlorine trifluoride rFCl 1.597 1.790 0.193
GaP Gallium monophosphide rPGa 2.250 2.068 -0.182
GaP Gallium monophosphide rPGa 2.250 2.068 -0.182
GaP Gallium monophosphide rPGa 2.250 2.068 -0.182
GaP Gallium monophosphide rPGa 2.250 2.068 -0.182
Si2 Silicon diatomic rSiSi 2.246 2.066 -0.180
GaP Gallium monophosphide rPGa 2.240 2.068 -0.172
GaP Gallium monophosphide rPGa 2.240 2.068 -0.172
GaP Gallium monophosphide rPGa 2.240 2.068 -0.172
GaP Gallium monophosphide rPGa 2.240 2.068 -0.172
AlP Aluminum monophosphide rAlP 2.220 2.048 -0.172
AlP Aluminum monophosphide rAlP 2.220 2.048 -0.172
AlP Aluminum monophosphide rAlP 2.220 2.048 -0.172
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.070 -0.170
AlN Aluminum nitride rNAl 1.786 1.636 -0.151
FO Oxygen monofluoride rFO 1.354 1.498 0.144
NO3 Nitrogen trioxide rNO 1.238 1.381 0.143
CH3CH2O Ethoxy radical rCC 1.521 1.381 -0.140
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
C5H8O Cyclopentanone rCH 1.095 1.212 0.117
ClNO2 Nitryl chloride rNCl 1.840 1.957 0.117
ClFO3 Perchloryl fluoride rFCl 1.598 1.714 0.116
BC boron monocarbide rBC 1.491 1.385 -0.106
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.708 0.105
ClNO Nitrosyl chloride rNCl 1.975 2.077 0.102
C12H8 biphenylene rCC 1.524 1.424 -0.100
C12H8 biphenylene rCC 1.524 1.424 -0.100
BrNO Nitrosyl bromide rNBr 2.140 2.236 0.096
C3H3NO Oxazole rCN 1.395 1.300 -0.095
ClF3 Chlorine trifluoride rFCl 1.697 1.790 0.093
ClF3 Chlorine trifluoride rFCl 1.697 1.790 0.093
SiP Silicon monophosphide rSiP 2.078 1.988 -0.090
Na2 Sodium diatomic rNaNa 3.079 3.168 0.089
SiP Silicon monophosphide rSiP 2.078 1.989 -0.089
ZnS Zinc sulfide rSZn 2.046 2.135 0.089
VO Vanadium monoxide rVO 1.589 1.505 -0.084
PS phosphorus sulfide rPS 1.900 1.817 -0.083
PS phosphorus sulfide rPS 1.900 1.817 -0.083
Si2 Silicon diatomic rSiSi 2.246 2.164 -0.082
C2 Carbon diatomic rCC 1.243 1.324 0.081
C2 Carbon diatomic rCC 1.243 1.324 0.081
NaLi lithium sodium rLiNa 2.889 2.970 0.081
C12H8 biphenylene rCC 1.432 1.510 0.078
C12H8 biphenylene rCC 1.432 1.510 0.078
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
LiK Lithium Potassium rLiK 3.270 3.346 0.076
Li2 Lithium diatomic rLiLi 2.673 2.748 0.075
Li2 Lithium diatomic rLiLi 2.673 2.748 0.075
F2+ flourine diatomic cation rFF 1.322 1.397 0.075
SeO Selenium monoxide rSeO 1.639 1.712 0.073
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.785 0.072
NS Mononitrogen monosulfide rNS 1.497 1.429 -0.068
AlP Aluminum monophosphide rAlP 2.260 2.193 -0.067
AlP Aluminum monophosphide rAlP 2.260 2.193 -0.067
AlP Aluminum monophosphide rAlP 2.260 2.193 -0.067
SOCl2 thionyl chloride rSCl 2.076 2.143 0.067
Se2 Selenium diatomic rSeSe 2.166 2.231 0.065
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.336 -0.064
As2 Arsenic diatomic rAsAs 2.103 2.166 0.063
BrF5 bromine pentafluoride rFBr 1.689 1.752 0.063
B2 Boron diatomic rBB 1.590 1.528 -0.062
B2 Boron diatomic rBB 1.590 1.528 -0.062
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.518 -0.062
GaAs Gallium arsenide rGaAs 2.530 2.590 0.060
AsN Arsenic mononitride rNAs 1.618 1.677 0.059
SO Sulfur monoxide rSO 1.481 1.540 0.059
SO Sulfur monoxide rSO 1.481 1.540 0.059
NaK Sodium Potassium rNaK 3.589 3.532 -0.057
CuH Copper monohydride rHCu 1.463 1.408 -0.055
CuH Copper monohydride rHCu 1.463 1.408 -0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
GaCl3 Gallium trichloride rClGa 2.180 2.126 -0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.053
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.053
GeF Germanium monofluoride rFGe 1.745 1.797 0.052
HClO4 perchloric acid rOCl 1.641 1.693 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
BHCl2 Borane, dichloro- rBH 1.130 1.182 0.052
142 molecules.