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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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.308 -107.192
H2ONH3 Water Ammonia Dimer rNH 2.983 1.957 -1.026
CH3CH2SH ethanethiol rCH 1.095 1.820 0.725
CH3CH2SH ethanethiol rCH 1.095 1.817 0.722
C3H6O 2-Propen-1-ol rOH 0.960 1.488 0.528
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.086 -0.454
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.526 0.435
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.087 -0.435
C4H6O2 2,3-Butanedione rCH 1.114 1.539 0.425
CH3CH2SH ethanethiol rCH 1.089 1.514 0.425
CH3CH2SH ethanethiol rCH 1.089 1.512 0.423
CH3CH2SH ethanethiol rCH 1.092 1.514 0.422
CH3CH2SH ethanethiol rCH 1.092 1.512 0.420
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.509 0.417
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.088 -0.408
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.520 0.407
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.517 0.404
NH3NH3 Ammonia Dimer rCC 1.394 1.000 -0.394
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.006 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.487 0.376
GaP Gallium monophosphide rPGa 2.450 2.081 -0.369
GaP Gallium monophosphide rPGa 2.450 2.081 -0.369
GaP Gallium monophosphide rPGa 2.450 2.081 -0.369
GaP Gallium monophosphide rPGa 2.450 2.081 -0.369
Al2 Aluminum diatomic rAlAl 2.701 3.030 0.329
AlP Aluminum monophosphide rAlP 2.400 2.077 -0.323
AlP Aluminum monophosphide rAlP 2.400 2.077 -0.323
AlP Aluminum monophosphide rAlP 2.400 2.077 -0.323
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.398 0.311
CH3CH2SH ethanethiol rCS 1.820 1.512 -0.308
CH3CH2SH ethanethiol rCS 1.820 1.514 -0.306
C3H3NO Oxazole rCH 1.075 1.380 0.305
C4H8O2 1,3-Dioxane rCH 1.095 1.393 0.298
C4H8O2 Ethyl acetate rCO 1.203 1.497 0.294
CH3CH2SH ethanethiol rCC 1.528 1.820 0.292
CH3CH2SH ethanethiol rCC 1.528 1.817 0.289
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.509 -0.287
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.510 -0.286
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.508 0.283
ONNO NO dimer rNN 2.236 1.953 -0.283
Ar2 Argon dimer rArAr 3.758 4.038 0.280
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.271 0.231
Al2 Aluminum diatomic rAlAl 2.701 2.484 -0.217
Al2 Aluminum diatomic rAlAl 2.701 2.484 -0.217
GaP Gallium monophosphide rPGa 2.450 2.234 -0.216
GaP Gallium monophosphide rPGa 2.450 2.234 -0.216
GaP Gallium monophosphide rPGa 2.450 2.234 -0.216
GaP Gallium monophosphide rPGa 2.450 2.234 -0.216
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
Mg2 Magnesium diatomic rMgMg 3.891 3.703 -0.188
Mg2 Magnesium diatomic rMgMg 3.891 3.703 -0.188
AlP Aluminum monophosphide rAlP 2.400 2.213 -0.187
AlP Aluminum monophosphide rAlP 2.400 2.213 -0.187
AlP Aluminum monophosphide rAlP 2.400 2.213 -0.187
AlP Aluminum monophosphide rAlP 2.260 2.077 -0.183
AlP Aluminum monophosphide rAlP 2.260 2.077 -0.183
AlP Aluminum monophosphide rAlP 2.260 2.077 -0.183
GaP Gallium monophosphide rPGa 2.250 2.081 -0.169
GaP Gallium monophosphide rPGa 2.250 2.081 -0.169
GaP Gallium monophosphide rPGa 2.250 2.081 -0.169
GaP Gallium monophosphide rPGa 2.250 2.081 -0.169
CH3CH2O Ethoxy radical rCC 1.521 1.353 -0.168
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
GaP Gallium monophosphide rPGa 2.240 2.081 -0.159
GaP Gallium monophosphide rPGa 2.240 2.081 -0.159
GaP Gallium monophosphide rPGa 2.240 2.081 -0.159
GaP Gallium monophosphide rPGa 2.240 2.081 -0.159
Ne2 Neon dimer rNeNe 3.100 2.942 -0.158
AlP Aluminum monophosphide rAlP 2.220 2.077 -0.143
AlP Aluminum monophosphide rAlP 2.220 2.077 -0.143
AlP Aluminum monophosphide rAlP 2.220 2.077 -0.143
ClF3 Chlorine trifluoride rFCl 1.597 1.725 0.129
ClF3 Chlorine trifluoride rFCl 1.597 1.725 0.129
GaP Gallium monophosphide rPGa 2.110 2.234 0.124
GaP Gallium monophosphide rPGa 2.110 2.234 0.124
GaP Gallium monophosphide rPGa 2.110 2.234 0.124
GaP Gallium monophosphide rPGa 2.110 2.234 0.124
C12H8 biphenylene rCC 1.524 1.411 -0.113
C12H8 biphenylene rCC 1.524 1.411 -0.113
C3H3NO Oxazole rCN 1.395 1.282 -0.113
AlN Aluminum nitride rNAl 1.786 1.675 -0.111
C5H8O Cyclopentanone rCH 1.095 1.200 0.105
SiP Silicon monophosphide rSiP 2.078 1.974 -0.103
Si2 Silicon diatomic rSiSi 2.246 2.148 -0.098
Be2 Beryllium diatomic rBeBe 2.460 2.542 0.082
SiC silicon monocarbide rCSi 1.722 1.640 -0.082
SiC silicon monocarbide rCSi 1.722 1.640 -0.082
SiC silicon monocarbide rCSi 1.722 1.642 -0.080
BC boron monocarbide rBC 1.491 1.416 -0.076
B2 Boron diatomic rBB 1.590 1.515 -0.075
B2 Boron diatomic rBB 1.590 1.515 -0.075
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.508 -0.072
FO2 Dioxygen monofluoride rFO 1.649 1.577 -0.072
CO Carbon monoxide rCO 1.128 1.198 0.070
GaCl3 Gallium trichloride rClGa 2.180 2.112 -0.068
CHCCH2CH3 1-Butyne rCC 1.457 1.525 0.068
CH3CHNOH Acetaldoxime rCC 1.550 1.483 -0.067
C12H8 biphenylene rCC 1.432 1.498 0.066
C12H8 biphenylene rCC 1.432 1.498 0.066
CH3CHNOH Acetaldoxime rCC 1.550 1.486 -0.064
Ne2+ Neon dimer cation rNeNe 1.765 1.829 0.064
He2+ helium dimer cation rHeHe 1.081 1.144 0.063
BN boron nitride rBN 1.325 1.262 -0.063
BN boron nitride rBN 1.325 1.264 -0.061
C5H10 2-Pentene, (E)- rCC 1.576 1.515 -0.061
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.340 -0.060
C2 Carbon diatomic rCC 1.243 1.302 0.059
C2 Carbon diatomic rCC 1.243 1.302 0.059
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.505 -0.055
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.351 -0.054
C3H5 Allyl radical rCC 1.428 1.375 -0.053
C3H5 Allyl radical rCC 1.428 1.375 -0.053
CH3O Methoxy radical rCO 1.405 1.352 -0.053
B2 Boron diatomic rBB 1.590 1.642 0.052
B2 Boron diatomic rBB 1.590 1.642 0.052
BHCl2 Borane, dichloro- rBH 1.130 1.181 0.051
N2O3 Dinitrogen trioxide rNN 1.864 1.813 -0.051
HCF Fluoromethylene rCH 1.138 1.088 -0.050
126 molecules.