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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 CCSD/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.215 3.130
C4H6 1-Methylcyclopropene rCH 1.087 3.425 2.338
C4H6 1-Methylcyclopropene rCC 1.476 2.258 0.782
S4 Sulfur tetramer rSS 2.155 2.891 0.736
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
C4H6 1-Methylcyclopropene rCH 1.087 1.818 0.731
C4H6 1-Methylcyclopropene rCH 1.098 1.773 0.675
C4H6 1-Methylcyclopropene rCH 1.098 1.760 0.662
ONNO NO dimer rNN 2.236 1.758 -0.478
Ar2 Argon diatomic rArAr 3.758 4.216 0.458
S4 Sulfur tetramer rSS 2.155 2.602 0.447
C4H6 1-Methylcyclopropene rCH 1.070 1.508 0.438
C4H10O Methyl propyl ether rCC 1.530 1.092 -0.438
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
C4H6 1-Methylcyclopropene rCC 1.515 1.089 -0.426
C2H4F2 1,2-difluoroethane rCH 1.093 1.514 0.421
C2H4F2 1,2-difluoroethane rCH 1.093 1.505 0.412
CH2CHCH2F Allyl Fluoride rHC 1.130 1.500 0.370
CH2CHCH2F Allyl Fluoride rHC 1.130 1.497 0.367
C3H3NO Isoxazole rCH 1.075 1.428 0.353
C4H10O Methyl propyl ether rCH 1.099 1.414 0.315
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
CaO Calcium monoxide rOCa 1.822 2.106 0.284
S4 Sulfur tetramer rSS 1.898 2.135 0.237
C2H2+ acetylene cation rCH 1.077 1.304 0.227
Si2H2 disilyne rSiSi 2.215 1.988 -0.227
Si2H2 disilyne rSiH 1.668 1.458 -0.210
C4H6 1-Methylcyclopropene rCC 1.300 1.509 0.209
Si2H2 disilyne rSiH 1.668 1.484 -0.184
S3 Sulfur trimer rSS 1.917 2.096 0.179
N2 Nitrogen diatomic rNN 1.098 1.224 0.126
N2 Nitrogen diatomic rNN 1.098 1.224 0.126
CaBr Calcium monobromide rCaBr 2.594 2.712 0.119
CaC Calcium monocarbide rCCa 2.302 2.414 0.112
N2 Nitrogen diatomic rNN 1.213 1.114 -0.099
N2 Nitrogen diatomic rNN 1.213 1.114 -0.099
Si2H2 disilyne rSiSi 2.215 2.118 -0.098
N2O4 Dinitrogen tetroxide rNN 1.782 1.685 -0.097
Si2H2 disilyne rSiSi 2.215 2.123 -0.092
Na2 Sodium diatomic rNaNa 3.079 3.164 0.085
Na2 Sodium diatomic rNaNa 3.079 3.164 0.085
SiP Silicon monophosphide rSiP 2.078 1.999 -0.079
CuF Copper monofluoride rCuF 1.745 1.678 -0.067
NaLi lithium sodium rLiNa 2.889 2.953 0.064
NaLi lithium sodium rLiNa 2.889 2.953 0.064
C2H2+ acetylene cation rCC 1.253 1.312 0.060
BrO Bromine monoxide rOBr 1.718 1.777 0.059
CaBr2 Calcium dibromide rCaBr 2.616 2.673 0.057
HCF Fluoromethylene rCH 1.138 1.085 -0.053
HCF Fluoromethylene rCH 1.138 1.085 -0.053
57 molecules.