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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 B3PW91/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ar2 Argon dimer rArAr 3.758 6.696 2.938
CH3CH2SH ethanethiol rCH 1.095 1.828 0.733
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.408 0.321
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.674 0.310
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
CH3CH2SH ethanethiol rCC 1.528 1.828 0.300
ClF3 Chlorine trifluoride rFCl 1.597 1.739 0.142
ClF3 Chlorine trifluoride rFCl 1.597 1.739 0.142
PF3 Phosphorus trifluoride rFP 1.561 1.676 0.115
NF3 Nitrogen trifluoride rNF 1.365 1.463 0.099
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
C3H4O Cyclopropanone rCO 1.191 1.270 0.079
FNO Nitrosyl fluoride rNF 1.512 1.433 -0.079
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
PCl3 Phosphorus trichloride rPCl 2.043 1.977 -0.066
CH3CHNOH Acetaldoxime rCC 1.550 1.489 -0.061
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
C4H6 Methylenecyclopropane rCH 1.090 1.040 -0.050
H2O2 Hydrogen peroxide rOO 1.475 1.425 -0.050
23 molecules.