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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 B1B95/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.828 0.733
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
C3H6O 2-Propen-1-ol rOH 0.960 1.489 0.529
Be2 Beryllium diatomic rBeBe 2.460 2.007 -0.453
Be2 Beryllium diatomic rBeBe 2.460 2.007 -0.453
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.088 -0.452
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.528 0.437
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.090 -0.432
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
CH3CH2SH ethanethiol rCH 1.089 1.516 0.427
CH3CH2SH ethanethiol rCH 1.089 1.514 0.425
CH3CH2SH ethanethiol rCH 1.092 1.516 0.424
CH3CH2SH ethanethiol rCH 1.092 1.514 0.422
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.510 0.418
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.522 0.409
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.090 -0.406
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.519 0.406
NH3NH3 Ammonia Dimer rCC 1.394 1.001 -0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.007 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.490 0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
Al2 Aluminum diatomic rAlAl 2.701 3.052 0.350
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.398 0.311
CH3CH2SH ethanethiol rCS 1.820 1.514 -0.306
C3H3NO Oxazole rCH 1.075 1.380 0.305
CH3CH2SH ethanethiol rCS 1.820 1.516 -0.304
CH3CH2SH ethanethiol rCC 1.528 1.828 0.300
C4H8O2 1,3-Dioxane rCH 1.095 1.394 0.299
C4H8O2 Ethyl acetate rCO 1.203 1.499 0.296
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.512 0.287
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.511 -0.285
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.512 -0.284
Ar2 Argon dimer rArAr 3.758 4.038 0.280
ONNO NO dimer rNN 2.236 1.983 -0.253
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.264 0.224
Al2 Aluminum diatomic rAlAl 2.701 2.477 -0.224
Al2 Aluminum diatomic rAlAl 2.701 2.477 -0.224
Mg2 Magnesium diatomic rMgMg 3.891 3.684 -0.207
Mg2 Magnesium diatomic rMgMg 3.891 3.684 -0.207
Si2 Silicon diatomic rSiSi 2.246 2.045 -0.201
Ne2 Neon dimer rNeNe 3.100 2.922 -0.178
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.072 -0.168
CH3CH2O Ethoxy radical rCC 1.521 1.355 -0.166
ClF3 Chlorine trifluoride rFCl 1.597 1.761 0.164
ClF3 Chlorine trifluoride rFCl 1.597 1.761 0.164
FO2 Dioxygen monofluoride rFO 1.649 1.802 0.153
AlN Aluminum nitride rNAl 1.786 1.674 -0.112
C3H3NO Oxazole rCN 1.395 1.283 -0.112
He2+ helium dimer cation rHeHe 1.081 1.192 0.111
C12H8 biphenylene rCC 1.524 1.414 -0.110
SiP Silicon monophosphide rSiP 2.078 1.970 -0.107
C5H8O Cyclopentanone rCH 1.095 1.200 0.105
ZnS Zinc sulfide rSZn 2.046 2.144 0.098
LiK Lithium Potassium rLiK 3.270 3.361 0.091
Be2 Beryllium diatomic rBeBe 2.460 2.547 0.087
ClFO3 Perchloryl fluoride rFCl 1.598 1.681 0.083
Ne2+ Neon dimer cation rNeNe 1.765 1.846 0.081
BC boron monocarbide rBC 1.491 1.417 -0.074
B2 Boron diatomic rBB 1.590 1.517 -0.073
B2 Boron diatomic rBB 1.590 1.517 -0.073
NaK Sodium Potassium rNaK 3.589 3.516 -0.073
CO Carbon monoxide rCO 1.128 1.200 0.071
CHCCH2CH3 1-Butyne rCC 1.457 1.527 0.070
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.511 -0.069
K2 Potassium dimer rKK 3.905 3.974 0.069
GaCl3 Gallium trichloride rClGa 2.180 2.112 -0.069
C12H8 biphenylene rCC 1.432 1.499 0.067
ClNO2 Nitryl chloride rNCl 1.840 1.905 0.065
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.064
CH3CHNOH Acetaldoxime rCC 1.550 1.486 -0.064
BN boron nitride rBN 1.325 1.262 -0.063
C2 Carbon diatomic rCC 1.243 1.305 0.062
C2 Carbon diatomic rCC 1.243 1.305 0.062
BN boron nitride rBN 1.325 1.263 -0.062
ClS2 Sulfur chloride rSCl 2.071 2.130 0.059
BrF5 bromine pentafluoride rFBr 1.689 1.748 0.059
C5H10 2-Pentene, (E)- rCC 1.576 1.518 -0.058
B2 Boron diatomic rBB 1.590 1.644 0.054
B2 Boron diatomic rBB 1.590 1.644 0.054
BHCl2 Borane, dichloro- rBH 1.130 1.184 0.054
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.347 -0.053
SOCl2 thionyl chloride rSCl 2.076 2.128 0.052
CH3O Methoxy radical rCO 1.405 1.353 -0.052
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.509 -0.051
C3H5 Allyl radical rCC 1.428 1.378 -0.050
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.355 -0.050
93 molecules.