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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 M06-2X/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.757 -0.832
CH3CH2SH ethanethiol rCH 1.095 1.823 0.728
CH3CH2SH ethanethiol rCH 1.095 1.822 0.727
C3H6O 2-Propen-1-ol rOH 0.960 1.494 0.534
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.087 -0.453
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.530 0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.089 -0.433
CH3CH2SH ethanethiol rCH 1.089 1.519 0.430
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH2SH ethanethiol rCH 1.092 1.519 0.427
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.513 0.421
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.088 -0.408
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
Ar2 Argon dimer rArAr 3.758 4.112 0.354
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.405 0.318
C3H3NO Oxazole rCH 1.075 1.387 0.312
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
C4H8O2 Ethyl acetate rCO 1.203 1.501 0.298
CH3CH2SH ethanethiol rCC 1.528 1.823 0.295
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
Be2 Beryllium diatomic rBeBe 2.460 2.743 0.283
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.268 0.228
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.077 -0.163
CH3CH2O Ethoxy radical rCC 1.521 1.370 -0.151
Na2 Sodium diatomic rNaNa 3.079 2.948 -0.131
ClF3 Chlorine trifluoride rFCl 1.597 1.713 0.117
ClF3 Chlorine trifluoride rFCl 1.597 1.713 0.117
C3H3NO Oxazole rCN 1.395 1.283 -0.112
PF3 Phosphorus trifluoride rFP 1.561 1.672 0.111
C5H8O Cyclopentanone rCH 1.095 1.200 0.105
Mg2 Magnesium diatomic rMgMg 3.891 3.797 -0.093
NF3 Nitrogen trifluoride rNF 1.365 1.456 0.091
Ne2 Neon dimer rNeNe 3.100 3.017 -0.083
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
CuH Copper monohydride rHCu 1.463 1.541 0.078
B2 Boron diatomic rBB 1.590 1.513 -0.077
C3H4O Cyclopropanone rCO 1.191 1.268 0.077
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
CHCCH2CH3 1-Butyne rCC 1.457 1.530 0.073
PCl3 Phosphorus trichloride rPCl 2.043 1.974 -0.069
BN boron nitride rBN 1.325 1.257 -0.068
CO Carbon monoxide rCO 1.128 1.193 0.065
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
B2 Boron diatomic rBB 1.590 1.648 0.058
H2O2 Hydrogen peroxide rOO 1.475 1.418 -0.057
C2 Carbon diatomic rCC 1.243 1.299 0.057
CH2O2 Dioxirane rOO 1.516 1.459 -0.056
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
GaCl3 Gallium trichloride rClGa 2.180 2.127 -0.053
O3 Ozone rOO 1.278 1.225 -0.053
CH3ONO Methyl nitrite rNO 1.398 1.347 -0.051
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
C3H5 Allyl radical rCC 1.428 1.378 -0.050
C3H5 Allyl radical rCC 1.428 1.378 -0.050
63 molecules.