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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 LSDA/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.774 -1.209
VO Vanadium monoxide rVO 1.589 0.756 -0.833
CH3CH2SH ethanethiol rCH 1.095 1.811 0.716
CH3CH2SH ethanethiol rCH 1.095 1.807 0.712
Ne2 Neon dimer rNeNe 3.100 2.539 -0.561
Mg2 Magnesium diatomic rMgMg 3.891 3.371 -0.520
Mg2 Magnesium diatomic rMgMg 3.891 3.371 -0.519
C3H6O 2-Propen-1-ol rOH 0.960 1.475 0.515
Be2 Beryllium diatomic rBeBe 2.460 1.993 -0.467
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.098 -0.442
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.515 0.424
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.099 -0.423
C4H6O2 2,3-Butanedione rCH 1.114 1.529 0.415
CH3CH2SH ethanethiol rCH 1.089 1.502 0.413
CH3CH2SH ethanethiol rCH 1.089 1.500 0.411
CH3CH2SH ethanethiol rCH 1.092 1.502 0.410
CH3CH2SH ethanethiol rCH 1.092 1.500 0.408
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.496 0.404
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.101 -0.395
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.507 0.394
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.504 0.391
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
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 1.018 -0.371
ONNO NO dimer rNN 2.236 1.867 -0.369
Ar2 Argon dimer rArAr 3.758 3.393 -0.365
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.473 0.362
NH3NH3 Ammonia Dimer rCC 1.389 1.028 -0.361
NH3NH3 Ammonia Dimer rCC 1.389 1.028 -0.361
Al2 Aluminum diatomic rAlAl 2.701 3.037 0.336
CH3CH2SH ethanethiol rCS 1.820 1.500 -0.320
CH3CH2SH ethanethiol rCS 1.820 1.502 -0.318
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.389 0.302
C3H3NO Oxazole rCH 1.075 1.376 0.301
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.496 -0.300
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.497 -0.299
C4H8O2 1,3-Dioxane rCH 1.095 1.389 0.294
CH3CH2SH ethanethiol rCC 1.528 1.811 0.283
C4H8O2 Ethyl acetate rCO 1.203 1.484 0.281
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.505 0.280
CH3CH2SH ethanethiol rCC 1.528 1.807 0.279
Al2 Aluminum diatomic rAlAl 2.701 2.459 -0.242
Al2 Aluminum diatomic rAlAl 2.701 2.459 -0.242
B2 Boron diatomic rBB 1.590 1.366 -0.224
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.255 0.215
CH3CH2O Ethoxy radical rCC 1.521 1.314 -0.207
Si2 Silicon diatomic rSiSi 2.246 2.045 -0.201
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.072 -0.168
ClF3 Chlorine trifluoride rFCl 1.597 1.735 0.138
ClF3 Chlorine trifluoride rFCl 1.597 1.735 0.138
AlN Aluminum nitride rNAl 1.786 1.662 -0.125
C12H8 biphenylene rCC 1.524 1.413 -0.111
C5H8O Cyclopentanone rCH 1.095 1.205 0.110
C3H3NO Oxazole rCN 1.395 1.287 -0.109
Na2 Sodium diatomic rNaNa 3.079 2.972 -0.107
SiP Silicon monophosphide rSiP 2.078 1.977 -0.100
CH3O Methoxy radical rCO 1.405 1.319 -0.086
GaCl3 Gallium trichloride rClGa 2.180 2.094 -0.086
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.494 -0.086
Na2Cl2 Disodium dichloride rNaCl 2.584 2.498 -0.086
CH3CHNOH Acetaldoxime rCC 1.550 1.469 -0.081
Be2 Beryllium diatomic rBeBe 2.460 2.381 -0.079
He2+ helium dimer cation rHeHe 1.081 1.158 0.077
CO Carbon monoxide rCO 1.128 1.203 0.075
LiCl- lithium chloride anion rLiCl 2.180 2.105 -0.075
C5H10 2-Pentene, (E)- rCC 1.576 1.504 -0.072
B2 Boron diatomic rBB 1.590 1.519 -0.071
B2 Boron diatomic rBB 1.590 1.519 -0.071
GaO Gallium monoxide rOGa 1.743 1.676 -0.067
BHCl2 Borane, dichloro- rBH 1.130 1.193 0.063
C6H5NH2 aniline rCN 1.431 1.371 -0.060
C5H6 1,3-Cyclopentadiene rCC 1.540 1.480 -0.060
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.490 -0.060
C2 Carbon diatomic rCC 1.243 1.303 0.060
C2 Carbon diatomic rCC 1.243 1.303 0.060
BN boron nitride rBN 1.325 1.265 -0.060
BN boron nitride rBN 1.325 1.265 -0.060
C4F6 perfluorobutadiene rCC 1.488 1.429 -0.059
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.501 -0.059
C12H8 biphenylene rCC 1.432 1.491 0.059
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.346 -0.059
C4F6 perfluorobutadiene rCC 1.488 1.430 -0.058
CHCCH2CH3 1-Butyne rCC 1.457 1.515 0.058
Ne2+ Neon dimer cation rNeNe 1.765 1.823 0.058
HCO Formyl radical rCH 1.080 1.138 0.058
HCO Formyl radical rCH 1.080 1.138 0.058
C3H5 Allyl radical rCC 1.428 1.372 -0.056
HPO HPO rPH 1.433 1.489 0.056
C3H5 Allyl radical rCC 1.428 1.372 -0.056
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.417 -0.055
C5H12O Butane, 1-methoxy- rCO 1.448 1.394 -0.054
C6H5OCH3 Anisole rCO 1.399 1.346 -0.053
CaH Calcium monohydride rHCa 2.003 1.950 -0.052
CH3CHCl2 Ethane, 1,1-dichloro- rCC 1.540 1.488 -0.052
C5H8 Bicyclo[2.1.0]pentane rCC 1.536 1.485 -0.051
ClFO3 Perchloryl fluoride rFCl 1.598 1.648 0.050
97 molecules.