return to home page Computational Chemistry Comparison and Benchmark DataBase Release 17b (September 2015) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated; Geometry; Bad Calculations; Bad Calculated Bond Lengths OR Resources; Bad Calculations; Geometry; Bad Calculated Bond Lengths

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-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.957 -1.026
VO Vanadium monoxide rVO 1.589 0.756 -0.833
CH3CH2SH ethanethiol rCH 1.095 1.832 0.737
CH3CH2SH ethanethiol rCH 1.095 1.824 0.729
C3H6O 2-Propen-1-ol rOH 0.960 1.492 0.532
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.096 -0.444
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.528 0.437
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
CH3CH2SH ethanethiol rCH 1.089 1.515 0.426
C4H6O2 2,3-Butanedione rCH 1.114 1.539 0.425
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.098 -0.424
CH3CH2SH ethanethiol rCH 1.092 1.515 0.423
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.512 0.420
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.521 0.408
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.519 0.406
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.098 -0.398
NH3NH3 Ammonia Dimer rCC 1.394 1.007 -0.387
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.491 0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
Al2 Aluminum diatomic rAlAl 2.701 3.055 0.354
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.397 0.310
C3H3NO Oxazole rCH 1.075 1.382 0.307
CH3CH2SH ethanethiol rCS 1.820 1.515 -0.305
CH3CH2SH ethanethiol rCC 1.528 1.832 0.304
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
C4H8O2 1,3-Dioxane rCH 1.095 1.395 0.300
CH3CH2SH ethanethiol rCC 1.528 1.824 0.296
C4H8O2 Ethyl acetate rCO 1.203 1.499 0.296
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.514 0.289
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.512 -0.284
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.513 -0.283
Ar2 Argon dimer rArAr 3.758 4.027 0.269
ONNO NO dimer rNN 2.236 1.968 -0.268
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.297 0.257
Mg2 Magnesium diatomic rMgMg 3.891 3.674 -0.217
Mg2 Magnesium diatomic rMgMg 3.891 3.674 -0.217
Al2 Aluminum diatomic rAlAl 2.701 2.494 -0.207
Al2 Aluminum diatomic rAlAl 2.701 2.494 -0.207
Si2 Silicon diatomic rSiSi 2.246 2.065 -0.181
CH3CH2O Ethoxy radical rCC 1.521 1.355 -0.166
ClF3 Chlorine trifluoride rFCl 1.597 1.757 0.160
ClF3 Chlorine trifluoride rFCl 1.597 1.757 0.160
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.097 -0.143
B2 Boron diatomic rBB 1.590 1.479 -0.111
B2 Boron diatomic rBB 1.590 1.479 -0.111
C5H8O Cyclopentanone rCH 1.095 1.205 0.110
C3H3NO Oxazole rCN 1.395 1.289 -0.107
C12H8 biphenylene rCC 1.524 1.417 -0.107
Ne2 Neon dimer rNeNe 3.100 2.997 -0.103
AlN Aluminum nitride rNAl 1.786 1.692 -0.094
SiP Silicon monophosphide rSiP 2.078 1.987 -0.090
Be2 Beryllium diatomic rBeBe 2.460 2.549 0.089
ClFO3 Perchloryl fluoride rFCl 1.598 1.684 0.086
CO Carbon monoxide rCO 1.128 1.207 0.078
C2 Carbon diatomic rCC 1.243 1.314 0.072
C2 Carbon diatomic rCC 1.243 1.314 0.072
C12H8 biphenylene rCC 1.432 1.502 0.070
CHCCH2CH3 1-Butyne rCC 1.457 1.526 0.069
Ne2+ Neon dimer cation rNeNe 1.765 1.832 0.067
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.514 -0.066
B2 Boron diatomic rBB 1.590 1.656 0.066
B2 Boron diatomic rBB 1.590 1.656 0.066
BHCl2 Borane, dichloro- rBH 1.130 1.195 0.065
ClNO2 Nitryl chloride rNCl 1.840 1.905 0.065
BC boron monocarbide rBC 1.491 1.427 -0.064
CH3CHNOH Acetaldoxime rCC 1.550 1.486 -0.064
SiF3 Silicon trifluoride radical rFSi 1.565 1.629 0.064
SO2F2 Sulfuryl fluoride rFS 1.530 1.593 0.063
He2+ helium dimer cation rHeHe 1.081 1.144 0.063
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
B2 Boron diatomic rBB 1.590 1.530 -0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.060
BrF5 bromine pentafluoride rFBr 1.689 1.749 0.060
C5H10 2-Pentene, (E)- rCC 1.576 1.518 -0.058
SiF2 Silicon difluoride rFSi 1.590 1.648 0.058
GaCl3 Gallium trichloride rClGa 2.180 2.123 -0.057
HCO Formyl radical rCH 1.080 1.137 0.057
HCO Formyl radical rCH 1.080 1.137 0.057
SiF silicon monofluoride rSiF 1.604 1.661 0.057
SiF silicon monofluoride rSiF 1.604 1.661 0.057
PF+ phosphorus monofluoride cation rFP 1.500 1.556 0.056
PF3 Phosphorus trifluoride rFP 1.561 1.616 0.055
F3PO Phosphoryl fluoride rFP 1.524 1.579 0.055
BN boron nitride rBN 1.325 1.270 -0.055
SF4 Sulfur tetrafluoride rSF 1.545 1.599 0.054
HClO4 perchloric acid rOCl 1.404 1.458 0.054
BeCl2 Beryllium chloride rBeCl 1.750 1.803 0.053
BN boron nitride rBN 1.325 1.272 -0.053
H2SO4 Sulfuric acid rSO 1.574 1.627 0.053
SiF4 Silicon tetrafluoride rSiF 1.554 1.607 0.053
CH3O Methoxy radical rCO 1.405 1.352 -0.053
SiH3F monofluorosilane rSiF 1.595 1.647 0.053
AlCl Aluminum monochloride rAlCl 2.130 2.182 0.052
AlF Aluminum monofluoride rAlF 1.654 1.707 0.052
OClO Chlorine dioxide rClO 1.470 1.520 0.051
OClO Chlorine dioxide rClO 1.470 1.520 0.051
F2SO Thionyl Fluoride rFS 1.585 1.636 0.050
109 molecules.