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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 MP3/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.826 0.731
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.086 -0.454
Be2 Beryllium diatomic rBeBe 2.460 2.016 -0.444
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.532 0.441
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.088 -0.434
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.086 -0.410
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
GaP Gallium monophosphide rPGa 2.450 2.083 -0.367
GaP Gallium monophosphide rPGa 2.450 2.083 -0.367
GaP Gallium monophosphide rPGa 2.450 2.083 -0.367
GaP Gallium monophosphide rPGa 2.450 2.083 -0.367
Ar2 Argon dimer rArAr 3.758 4.103 0.345
AlP Aluminum monophosphide rAlP 2.400 2.078 -0.322
AlP Aluminum monophosphide rAlP 2.400 2.078 -0.322
AlP Aluminum monophosphide rAlP 2.400 2.078 -0.322
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.403 0.316
C3H3NO Oxazole rCH 1.075 1.390 0.315
C4H8O2 Ethyl acetate rCO 1.203 1.503 0.300
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.516 0.291
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.280 0.240
GaP Gallium monophosphide rPGa 2.450 2.228 -0.222
GaP Gallium monophosphide rPGa 2.450 2.228 -0.222
GaP Gallium monophosphide rPGa 2.450 2.228 -0.222
GaP Gallium monophosphide rPGa 2.450 2.228 -0.222
Be2 Beryllium diatomic rBeBe 2.460 2.664 0.204
AlP Aluminum monophosphide rAlP 2.260 2.078 -0.182
AlP Aluminum monophosphide rAlP 2.260 2.078 -0.182
AlP Aluminum monophosphide rAlP 2.260 2.078 -0.182
AlP Aluminum monophosphide rAlP 2.400 2.219 -0.181
AlP Aluminum monophosphide rAlP 2.400 2.219 -0.181
AlP Aluminum monophosphide rAlP 2.400 2.219 -0.181
GaP Gallium monophosphide rPGa 2.250 2.083 -0.167
GaP Gallium monophosphide rPGa 2.250 2.083 -0.167
GaP Gallium monophosphide rPGa 2.250 2.083 -0.167
GaP Gallium monophosphide rPGa 2.250 2.083 -0.167
GaP Gallium monophosphide rPGa 2.240 2.083 -0.157
GaP Gallium monophosphide rPGa 2.240 2.083 -0.157
GaP Gallium monophosphide rPGa 2.240 2.083 -0.157
GaP Gallium monophosphide rPGa 2.240 2.083 -0.157
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
AlP Aluminum monophosphide rAlP 2.220 2.078 -0.142
AlP Aluminum monophosphide rAlP 2.220 2.078 -0.142
AlP Aluminum monophosphide rAlP 2.220 2.078 -0.142
Mg2 Magnesium diatomic rMgMg 3.891 4.013 0.123
ClF3 Chlorine trifluoride rFCl 1.597 1.715 0.118
ClF3 Chlorine trifluoride rFCl 1.597 1.715 0.118
GaP Gallium monophosphide rPGa 2.110 2.228 0.118
GaP Gallium monophosphide rPGa 2.110 2.228 0.118
GaP Gallium monophosphide rPGa 2.110 2.228 0.118
GaP Gallium monophosphide rPGa 2.110 2.228 0.118
C3H3NO Oxazole rCN 1.395 1.286 -0.109
C5H8O Cyclopentanone rCH 1.095 1.199 0.104
C12H8 biphenylene rCC 1.524 1.421 -0.103
Na2 Sodium diatomic rNaNa 3.079 3.171 0.093
C12H8 biphenylene rCC 1.432 1.510 0.078
CHCCH2CH3 1-Butyne rCC 1.457 1.532 0.075
VO Vanadium monoxide rVO 1.589 1.520 -0.070
SiC silicon monocarbide rCSi 1.722 1.654 -0.068
B2 Boron diatomic rBB 1.590 1.523 -0.067
FNO2 Nitryl fluoride rNF 1.467 1.402 -0.065
C2 Carbon diatomic rCC 1.243 1.307 0.065
ScF Scandium monofluoride rFSc 1.788 1.846 0.058
BN boron nitride rBN 1.325 1.268 -0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
C3H5 Allyl radical rCC 1.428 1.376 -0.052
C3H5 Allyl radical rCC 1.428 1.376 -0.052
75 molecules.