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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 B97D3/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.315 -107.185
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.475 1.943
H2SO4 Sulfuric acid rOH 0.970 2.879 1.909
C4H8S Thiophene, tetrahydro- rCC 1.532 3.309 1.777
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.514 1.399
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.438 1.321
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.894 1.070
H2ONH3 Water Ammonia Dimer rNH 2.983 2.067 -0.916
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.684 0.860
CH3CH2SH ethanethiol rCH 1.095 1.839 0.744
CH3CH2SH ethanethiol rCH 1.095 1.835 0.740
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.179 0.733
C4H8S Thiophene, tetrahydro- rCH 1.117 1.844 0.727
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.179 0.687
Na2Cl2 Disodium dichloride rNaCl 2.584 3.256 0.672
ONNO NO dimer rNN 2.236 1.609 -0.627
C3H6O 2-Propen-1-ol rOH 0.960 1.501 0.541
C3H6O 2-Propen-1-ol rOH 0.960 1.492 0.532
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Li2 Lithium diatomic rLiLi 2.673 3.159 0.486
ONNO NO dimer rNN 2.236 1.754 -0.482
C4H6O2 2,3-Butanedione rCH 1.114 1.565 0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.540 0.449
C4H6O2 2,3-Butanedione rCH 1.114 1.561 0.447
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.477 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.531 0.418
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
AsH3 Arsine rHAs 1.511 1.916 0.406
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.093 -0.403
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.009 -0.385
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
C4H6O2 2,3-Butanedione rCH 1.114 1.494 0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
C4H8S Thiophene, tetrahydro- rCS 1.835 2.163 0.328
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.666 0.326
C3H3NO Oxazole rCH 1.075 1.394 0.319
ONNO NO dimer rNN 2.236 1.919 -0.317
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.404 0.317
CH3CH2SH ethanethiol rCC 1.528 1.839 0.311
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.675 0.311
C4H8O2 1,3-Dioxane rCH 1.095 1.405 0.310
C4H8O2 Ethyl acetate rCO 1.203 1.512 0.309
CH3CH2SH ethanethiol rCC 1.528 1.835 0.307
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.517 0.292
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
C4H8O2 Ethyl acetate rCO 1.203 1.489 0.286
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.521 -0.275
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.523 -0.273
ZnS Zinc sulfide rSZn 2.046 2.316 0.269
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.300 0.260
B2F4 Diboron tetrafluoride rBB 1.720 1.506 -0.214
C2H6O2S Dimethyl sulfone rSO 1.431 1.637 0.206
C2H6O2S Dimethyl sulfone rCS 1.777 1.575 -0.202
GaAs Gallium arsenide rGaAs 2.530 2.341 -0.189
Si2 Silicon diatomic rSiSi 2.246 2.065 -0.181
SiP Silicon monophosphide rSiP 2.078 1.902 -0.176
Al2 Aluminum diatomic rAlAl 2.701 2.525 -0.176
C4H4N2O2 Uracil rHN 0.836 1.009 0.173
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.635 -0.169
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.635 -0.169
AlP Aluminum monophosphide rAlP 2.400 2.239 -0.161
AlP Aluminum monophosphide rAlP 2.400 2.239 -0.161
AlP Aluminum monophosphide rAlP 2.400 2.239 -0.161
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
B2Cl4 Diboron tetrachloride rBB 1.702 1.544 -0.158
C2 Carbon diatomic rCC 1.243 1.397 0.155
C4H4N2O2 Uracil rHC 0.931 1.081 0.150
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.097 -0.143
ClF3 Chlorine trifluoride rFCl 1.597 1.739 0.142
ClF3 Chlorine trifluoride rFCl 1.597 1.739 0.142
CH3CH2O Ethoxy radical rCC 1.521 1.381 -0.140
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
BH3NH3 borane ammonia rHB 1.206 1.068 -0.138
C4H4N2O2 Uracil rHN 0.877 1.013 0.136
ClOOCl Dichlorine dioxide rOCl 1.704 1.571 -0.133
HOCO+ Hydrocarboxyl cation rCO 1.209 1.341 0.133
AlP Aluminum monophosphide rAlP 2.400 2.269 -0.131
AlP Aluminum monophosphide rAlP 2.400 2.269 -0.131
AlP Aluminum monophosphide rAlP 2.400 2.269 -0.131
B2 Boron diatomic rBB 1.590 1.459 -0.131
B2 Boron diatomic rBB 1.590 1.459 -0.131
C4H4N2O2 Uracil rHC 0.957 1.085 0.128
B2F4 Diboron tetrafluoride rBF 1.317 1.442 0.125
PF3 Phosphorus trifluoride rFP 1.561 1.684 0.123
AlN Aluminum nitride rNAl 1.786 1.907 0.120
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
NF3 Nitrogen trifluoride rNF 1.365 1.477 0.113
C5H8O Cyclopentanone rCH 1.095 1.207 0.112
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
NO3 Nitrogen trioxide rNO 1.238 1.346 0.108
C2F4 Tetrafluoroethylene rCF 1.319 1.426 0.107
Na2 Sodium diatomic rNaNa 3.079 3.185 0.106
NO3 Nitrogen trioxide rNO 1.238 1.343 0.105
NaLi lithium sodium rLiNa 2.889 2.991 0.102
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.429 0.101
C3H3NO Oxazole rCN 1.395 1.297 -0.098
B2 Boron diatomic rBB 1.590 1.496 -0.094
C12H8 biphenylene rCC 1.524 1.430 -0.094
BH3NH3 borane ammonia rBN 1.645 1.552 -0.093
ClFO3 Perchloryl fluoride rFCl 1.598 1.690 0.092
BC boron monocarbide rBC 1.491 1.402 -0.089
ClNO2 Nitryl chloride rNCl 1.840 1.929 0.089
S8 Octasulfur rSS 2.059 1.973 -0.086
Ne2 Neon dimer rNeNe 3.100 3.017 -0.083
C3H4O Cyclopropanone rCO 1.191 1.274 0.083
C3H3N3 1,3,5-Triazine rCN 1.338 1.420 0.082
CHCCH2CH3 1-Butyne rCC 1.457 1.539 0.082
CHCl3 Chloroform rCCl 1.762 1.680 -0.082
C12H8 biphenylene rCC 1.432 1.513 0.081
N2O4 Dinitrogen tetroxide rNN 1.782 1.861 0.079
Si2 Silicon diatomic rSiSi 2.246 2.167 -0.079
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
NO+ nitric oxide cation rNO 1.066 1.141 0.076
SiC silicon monocarbide rCSi 1.722 1.647 -0.075
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.419 -0.073
HOCO+ Hydrocarboxyl cation rCO 1.140 1.213 0.073
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
Li2 Lithium diatomic rLiLi 2.673 2.744 0.071
ScF Scandium monofluoride rFSc 1.788 1.859 0.071
C2 Carbon diatomic rCC 1.243 1.311 0.069
LiCl- lithium chloride anion rLiCl 2.180 2.112 -0.068
FNO2 Nitryl fluoride rNF 1.467 1.534 0.067
C4H10O Ethoxy ethane rCO 1.411 1.476 0.065
BH3NH3 borane ammonia rHN 1.010 0.947 -0.063
PCl3 Phosphorus trichloride rPCl 2.043 1.982 -0.061
SiC silicon monocarbide rCSi 1.722 1.783 0.061
FNO Nitrosyl fluoride rNF 1.512 1.453 -0.059
PF5 Phosphorus pentafluoride rFP 1.577 1.636 0.059
BHCl2 Borane, dichloro- rBH 1.130 1.188 0.058
C2Cl4 Tetrachloroethylene rCC 1.354 1.412 0.058
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.522 -0.058
ClOOCl Dichlorine dioxide rOO 1.426 1.368 -0.058
ScF Scandium monofluoride rFSc 1.788 1.844 0.056
CH2BrF Methane, bromofluoro- rCBr 1.915 1.971 0.056
ClF3 Chlorine trifluoride rFCl 1.597 1.652 0.055
ClF3 Chlorine trifluoride rFCl 1.597 1.652 0.055
PF+ phosphorus monofluoride cation rFP 1.500 1.555 0.054
GaAs Gallium arsenide rGaAs 2.530 2.584 0.054
PBr3 Phosphorus tribromide rPBr 2.220 2.275 0.054
CF3Br Bromotrifluoromethane rCBr 1.923 1.978 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.835 0.054
BrF5 bromine pentafluoride rFBr 1.689 1.742 0.053
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.347 -0.053
BrCN Cyanogen bromide rCBr 1.789 1.842 0.053
CO Carbon monoxide rCO 1.128 1.181 0.052
C4H6 Methylenecyclopropane rCH 1.088 1.036 -0.052
NCl nitrogen monochloride rNCl 1.611 1.662 0.052
162 molecules.