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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 MP4=FULL/6-311+G(3df,2p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.822 0.727
S4 Sulfur tetramer rSS 2.155 2.852 0.697
S4 Sulfur tetramer rSS 2.155 2.624 0.469
S4 Sulfur tetramer rSS 2.155 2.622 0.467
C4H10O Methyl propyl ether rCC 1.530 1.092 -0.438
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
C2H4F2 1,2-difluoroethane rCH 1.093 1.513 0.420
C2H4F2 1,2-difluoroethane rCH 1.093 1.501 0.408
CaO Calcium monoxide rOCa 1.822 2.229 0.407
CH2CHCH2F Allyl Fluoride rHC 1.130 1.494 0.364
C4H10O Methyl propyl ether rCH 1.099 1.409 0.310
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
C2H2+ acetylene cation rCH 1.077 1.311 0.234
S4 Sulfur tetramer rSS 1.898 2.118 0.220
S3 Sulfur trimer rSS 1.917 2.086 0.169
N2 Nitrogen diatomic rNN 1.213 1.111 -0.101
N2 Nitrogen diatomic rNN 1.213 1.111 -0.101
SiP Silicon monophosphide rSiP 2.078 2.002 -0.075
C2H2+ acetylene cation rCC 1.253 1.322 0.069
PS phosphorus sulfide rPS 1.900 1.835 -0.065
GeO Germanium monoxide rOGe 1.625 1.689 0.064
FSN Thiazyl fluoride rFS 1.643 1.697 0.054
HCF Fluoromethylene rCH 1.138 1.085 -0.053
C3H5 Allyl radical rCC 1.428 1.377 -0.051
26 molecules.