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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 MP2/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H8N2 Ethylenediamine rCH 1.109 2.728 1.619
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.419 1.302
VO Vanadium monoxide rVO 1.589 0.724 -0.865
CH3CH2SH ethanethiol rCH 1.095 1.822 0.727
CH3CH2SH ethanethiol rCH 1.095 1.822 0.727
CH3CH2SH ethanethiol rCH 1.095 1.820 0.725
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.160 0.714
C3H6O 2-Propen-1-ol rOH 0.960 1.491 0.531
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.086 -0.454
Be2 Beryllium diatomic rBeBe 2.460 2.021 -0.439
Be2 Beryllium diatomic rBeBe 2.460 2.021 -0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.529 0.438
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.089 -0.433
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.089 1.519 0.430
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CH2SH ethanethiol rCH 1.092 1.519 0.427
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
C4H6O2 2,3-Butanedione rCH 1.114 1.537 0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.521 0.408
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.088 -0.408
AsH3 Arsine rHAs 1.511 1.915 0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.000 -0.394
NH3NH3 Ammonia Dimer rCC 1.394 1.004 -0.390
NH3NH3 Ammonia Dimer rCC 1.389 1.005 -0.384
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.494 0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.007 -0.382
Be2 Beryllium diatomic rBeBe 2.460 2.789 0.329
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.409 0.322
C3H3NO Oxazole rCH 1.075 1.386 0.311
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
C4H8O2 1,3-Dioxane rCH 1.095 1.402 0.307
C4H8O2 1,3-Dioxane rCH 1.095 1.397 0.302
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
Al2 Aluminum diatomic rAlAl 2.701 2.997 0.296
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
CH3CH2SH ethanethiol rCC 1.528 1.820 0.292
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.517 0.292
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.512 -0.284
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.513 -0.283
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.514 -0.282
FO2 Dioxygen monofluoride rFO 1.649 1.379 -0.270
Mg2 Magnesium diatomic rMgMg 3.891 4.133 0.243
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.275 0.235
Al2 Aluminum diatomic rAlAl 2.701 2.474 -0.227
Al2 Aluminum diatomic rAlAl 2.701 2.474 -0.227
Ar2 Argon dimer rArAr 3.758 3.979 0.221
B2 Boron diatomic rBB 1.590 1.381 -0.209
C2H6O2S Dimethyl sulfone rCS 1.777 1.569 -0.208
CH2CCHCH3 1,2-Butadiene rCC 1.515 1.310 -0.205
C2H6O2S Dimethyl sulfone rSO 1.431 1.626 0.195
CH2CCHCH3 1,2-Butadiene rCC 1.314 1.503 0.189
Si2 Silicon diatomic rSiSi 2.246 2.076 -0.170
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
AlN Aluminum nitride rNAl 1.786 1.640 -0.147
FO Oxygen monofluoride rFO 1.354 1.499 0.145
CH3CH2O Ethoxy radical rCC 1.521 1.378 -0.143
ClF3 Chlorine trifluoride rFCl 1.597 1.740 0.143
ClF3 Chlorine trifluoride rFCl 1.597 1.740 0.143
Ne2 Neon dimer rNeNe 3.100 2.982 -0.118
C5H8O Cyclopentanone rCH 1.095 1.212 0.117
PF3 Phosphorus trifluoride rFP 1.561 1.674 0.113
BC boron monocarbide rBC 1.491 1.385 -0.107
C12H8 biphenylene rCC 1.524 1.419 -0.105
NF3 Nitrogen trifluoride rNF 1.365 1.465 0.101
Na2 Sodium diatomic rNaNa 3.079 3.177 0.098
C3H3NO Oxazole rCN 1.395 1.298 -0.098
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.419 0.091
SiP Silicon monophosphide rSiP 2.078 1.993 -0.085
NaLi lithium sodium rLiNa 2.889 2.974 0.085
C3H4O Cyclopropanone rCO 1.191 1.274 0.083
SiP Silicon monophosphide rSiP 2.078 1.996 -0.082
Li2 Lithium diatomic rLiLi 2.673 2.750 0.077
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.229 0.075
C2 Carbon diatomic rCC 1.243 1.317 0.074
C2 Carbon diatomic rCC 1.243 1.317 0.074
SO+ sulfur monoxide cation rOS 1.424 1.350 -0.074
NS Mononitrogen monosulfide rNS 1.497 1.423 -0.074
NS Mononitrogen monosulfide rNS 1.497 1.423 -0.074
C12H8 biphenylene rCC 1.432 1.505 0.073
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
GaCl3 Gallium trichloride rClGa 2.180 2.107 -0.073
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.419 -0.073
CHCCH2CH3 1-Butyne rCC 1.457 1.530 0.073
FNO Nitrosyl fluoride rNF 1.512 1.440 -0.072
FNO Nitrosyl fluoride rNF 1.512 1.440 -0.072
PS phosphorus sulfide rPS 1.900 1.829 -0.071
PS phosphorus sulfide rPS 1.900 1.829 -0.071
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.510 -0.070
CN Cyano radical rCN 1.172 1.102 -0.069
PCl3 Phosphorus trichloride rPCl 2.043 1.974 -0.069
B2 Boron diatomic rBB 1.590 1.521 -0.069
B2 Boron diatomic rBB 1.590 1.521 -0.069
ClFO3 Perchloryl fluoride rFCl 1.598 1.665 0.067
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.513 -0.067
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.336 -0.064
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
ClNO2 Nitryl chloride rNCl 1.840 1.900 0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
HCF Fluoromethylene rCH 1.138 1.082 -0.056
C3H5 Allyl radical rCC 1.428 1.373 -0.055
C3H5 Allyl radical rCC 1.428 1.373 -0.055
NaF sodium fluoride rNaF 1.926 1.981 0.055
ScF Scandium monofluoride rFSc 1.788 1.843 0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
C4H6 Methylenecyclopropane rCH 1.088 1.034 -0.054
ClNO2 Nitryl chloride rNCl 1.840 1.893 0.053
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.028 -0.053
C2H6O2S Dimethyl sulfone rCH 1.091 1.038 -0.053
C4H10O Ethoxy ethane rCO 1.411 1.464 0.053
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
ClFO3 Perchloryl fluoride rFCl 1.598 1.649 0.051
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.510 -0.050
CaCl calcium monochloride rClCa 2.437 2.487 0.050
BHCl2 Borane, dichloro- rBH 1.130 1.180 0.050
125 molecules.