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 PBEPBE/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CHCHCH3 2-Butene, (Z)- rCC 1.346 3.172 1.826
C3H4 cyclopropene rCH 1.088 2.481 1.393
C3H4 cyclopropene rCH 1.072 2.264 1.192
CH3CHCHCH3 2-Butene, (Z)- rCC 1.506 2.550 1.044
VO Vanadium monoxide rVO 1.589 0.768 -0.822
CH3CH2SH ethanethiol rCH 1.095 1.844 0.749
CH3CH2SH ethanethiol rCH 1.095 1.838 0.743
C3H6O 2-Propen-1-ol rOH 0.960 1.495 0.535
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.539 0.448
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.097 -0.443
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.098 -0.424
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.099 -0.397
Mg2 Magnesium diatomic rMgMg 3.891 3.502 -0.388
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
Al2 Aluminum diatomic rAlAl 2.701 3.071 0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
NH3NH3 Ammonia Dimer rCC 1.389 1.028 -0.361
NH3NH3 Ammonia Dimer rCC 1.389 1.028 -0.361
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.416 0.329
C3H3NO Oxazole rCH 1.075 1.392 0.317
CH3CH2SH ethanethiol rCC 1.528 1.844 0.316
Be2 Beryllium diatomic rBeBe 2.460 2.147 -0.313
CH3CH2SH ethanethiol rCC 1.528 1.838 0.310
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.295 0.255
Ar2 Argon dimer rArAr 3.758 4.001 0.243
B2 Boron diatomic rBB 1.590 1.372 -0.218
Al2 Aluminum diatomic rAlAl 2.701 2.492 -0.209
ONNO NO dimer rNN 2.236 2.032 -0.204
Si2 Silicon diatomic rSiSi 2.246 2.069 -0.177
ClF3 Chlorine trifluoride rFCl 1.597 1.772 0.175
ClF3 Chlorine trifluoride rFCl 1.597 1.772 0.175
CH3CH2O Ethoxy radical rCC 1.521 1.353 -0.168
Ne2+ Neon dimer cation rNeNe 1.765 1.914 0.149
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.099 -0.141
C5H8O Cyclopentanone rCH 1.095 1.216 0.121
AlN Aluminum nitride rNAl 1.786 1.683 -0.103
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
C3H3NO Oxazole rCN 1.395 1.299 -0.097
ClNO2 Nitryl chloride rNCl 1.840 1.934 0.094
CO Carbon monoxide rCO 1.128 1.212 0.084
HClO4 perchloric acid rOCl 1.641 1.723 0.082
CHCCH2CH3 1-Butyne rCC 1.457 1.538 0.081
ClF3 Chlorine trifluoride rFCl 1.697 1.772 0.075
ClF3 Chlorine trifluoride rFCl 1.697 1.772 0.075
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.103 0.073
C2 Carbon diatomic rCC 1.243 1.313 0.071
SO2F2 Sulfuryl fluoride rFS 1.530 1.594 0.064
S2Cl2 Disulfur dichloride rSCl 2.057 2.121 0.064
BHCl2 Borane, dichloro- rBH 1.130 1.191 0.061
F2SO Thionyl Fluoride rFS 1.585 1.645 0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
ClS2 Sulfur chloride rSCl 2.071 2.131 0.060
SOCl2 thionyl chloride rSCl 2.076 2.135 0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
GaAs Gallium arsenide rGaAs 2.530 2.587 0.057
ClF3 Chlorine trifluoride rFCl 1.597 1.652 0.056
ClF3 Chlorine trifluoride rFCl 1.597 1.652 0.056
HPO HPO rPH 1.433 1.488 0.055
HCO Formyl radical rCH 1.080 1.135 0.055
HClO4 perchloric acid rOCl 1.404 1.458 0.054
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
GaAs Gallium arsenide rGaAs 2.530 2.584 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.053
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
Li2 Lithium diatomic rLiLi 2.673 2.725 0.052
CH3ONO Methyl nitrite rNO 1.398 1.450 0.052
HN3 hydrogen azide rNH 0.975 1.026 0.051
82 molecules.