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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-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.225 3.140
Ar2 Argon diatomic rArAr 3.758 6.296 2.538
C4H6 1-Methylcyclopropene rCH 1.087 3.426 2.339
N2O3 Dinitrogen trioxide rNO 1.142 3.446 2.304
N2O3 Dinitrogen trioxide rNO 1.202 2.541 1.339
C4H6 1-Methylcyclopropene rCC 1.476 2.267 0.791
C4H6 1-Methylcyclopropene rCH 1.087 1.836 0.749
CH3CH2SH ethanethiol rCH 1.095 1.840 0.745
CH3CH2SH ethanethiol rCH 1.095 1.840 0.745
CH3CH2SH ethanethiol rCH 1.095 1.836 0.741
S4 Sulfur tetramer rSS 2.155 2.892 0.737
N2O3 Dinitrogen trioxide rNN 1.864 1.140 -0.724
C4H6 1-Methylcyclopropene rCH 1.098 1.788 0.690
C4H6 1-Methylcyclopropene rCH 1.098 1.768 0.670
N2O3 Dinitrogen trioxide rNO 1.217 1.830 0.613
CH3SO2NH2 methanesulfonamide rCN 1.207 1.706 0.499
C4H4N2 Succinonitrile rCC 1.561 1.098 -0.463
C4H6 1-Methylcyclopropene rCH 1.070 1.510 0.440
Be2 Beryllium diatomic rBeBe 2.460 2.023 -0.437
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
C4H10O Methyl propyl ether rCC 1.530 1.100 -0.430
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
ONNO NO dimer rNN 2.236 1.807 -0.429
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
C2H4F2 1,2-difluoroethane rCH 1.093 1.516 0.423
C4H4N2 Succinonitrile rCH 1.123 1.543 0.420
C4H6 1-Methylcyclopropene rCC 1.515 1.099 -0.416
C2H4F2 1,2-difluoroethane rCH 1.093 1.503 0.410
S4 Sulfur tetramer rSS 2.155 2.552 0.397
CH2CHCH2F Allyl Fluoride rHC 1.130 1.492 0.362
CH2CHCH2F Allyl Fluoride rHC 1.130 1.492 0.362
GaP Gallium monophosphide rPGa 2.450 2.098 -0.352
GaP Gallium monophosphide rPGa 2.450 2.098 -0.352
GaP Gallium monophosphide rPGa 2.450 2.098 -0.352
GaP Gallium monophosphide rPGa 2.450 2.098 -0.352
C4H4N2 Succinonitrile rCH 1.111 1.461 0.350
C3H3NO Isoxazole rCH 1.075 1.423 0.348
CH3CH2SH ethanethiol rCC 1.528 1.840 0.312
CH3CH2SH ethanethiol rCC 1.528 1.840 0.312
C4H10O Methyl propyl ether rCH 1.099 1.408 0.309
CH3CH2SH ethanethiol rCC 1.528 1.836 0.308
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
Mg2 Magnesium diatomic rMgMg 3.891 3.603 -0.288
Mg2 Magnesium diatomic rMgMg 3.891 3.603 -0.288
C2H2+ acetylene cation rCH 1.077 1.329 0.252
S4 Sulfur tetramer rSS 1.898 2.144 0.246
Si2H2 disilyne rSiSi 2.215 1.981 -0.235
Ar2+ Argon diatomic cation rArAr 2.320 2.549 0.229
C4H6 1-Methylcyclopropene rCC 1.300 1.510 0.210
GaP Gallium monophosphide rPGa 2.450 2.254 -0.196
GaP Gallium monophosphide rPGa 2.450 2.254 -0.196
GaP Gallium monophosphide rPGa 2.450 2.254 -0.196
GaP Gallium monophosphide rPGa 2.450 2.254 -0.196
Si2H2 disilyne rSiH 1.668 1.472 -0.196
S3 Sulfur trimer rSS 1.917 2.107 0.190
ClF3 Chlorine trifluoride rFCl 1.597 1.763 0.167
ClF3 Chlorine trifluoride rFCl 1.597 1.763 0.167
Si2H2 disilyne rSiH 1.668 1.505 -0.163
GaP Gallium monophosphide rPGa 2.250 2.098 -0.152
GaP Gallium monophosphide rPGa 2.250 2.098 -0.152
GaP Gallium monophosphide rPGa 2.250 2.098 -0.152
GaP Gallium monophosphide rPGa 2.250 2.098 -0.152
GaP Gallium monophosphide rPGa 2.110 2.254 0.144
GaP Gallium monophosphide rPGa 2.110 2.254 0.144
GaP Gallium monophosphide rPGa 2.110 2.254 0.144
GaP Gallium monophosphide rPGa 2.110 2.254 0.144
GaP Gallium monophosphide rPGa 2.240 2.098 -0.142
GaP Gallium monophosphide rPGa 2.240 2.098 -0.142
GaP Gallium monophosphide rPGa 2.240 2.098 -0.142
GaP Gallium monophosphide rPGa 2.240 2.098 -0.142
ClOOCl Dichlorine dioxide rOO 1.426 1.315 -0.111
Si2H2 disilyne rSiSi 2.215 2.105 -0.111
N2 Nitrogen diatomic rNN 1.098 1.207 0.109
N2 Nitrogen diatomic rNN 1.098 1.207 0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
ClFO3 Perchloryl fluoride rFCl 1.598 1.704 0.106
Si2H2 disilyne rSiSi 2.215 2.125 -0.090
ClOOCl Dichlorine dioxide rOCl 1.704 1.794 0.089
FSN Thiazyl fluoride rFS 1.643 1.727 0.084
SiP Silicon monophosphide rSiP 2.078 1.997 -0.081
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.683 0.080
NaO sodium monoxide rONa 2.052 1.973 -0.079
NaO sodium monoxide rONa 2.052 1.973 -0.079
Li2 Lithium diatomic rLiLi 2.673 2.752 0.079
Si2H2 disilyne rSiH 1.668 1.744 0.076
Si2 Silicon diatomic rSiSi 2.246 2.171 -0.075
ClF3 Chlorine trifluoride rFCl 1.697 1.763 0.067
ClF3 Chlorine trifluoride rFCl 1.697 1.763 0.067
AlBr Aluminum monobromide rAlBr 2.295 2.360 0.066
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.604 0.065
PF3 Phosphorus trifluoride rFP 1.561 1.625 0.064
SiF3 Silicon trifluoride radical rFSi 1.565 1.629 0.064
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
BHCl2 Borane, dichloro- rBH 1.130 1.194 0.064
C4H8O2 Ethyl acetate rCO 1.448 1.512 0.064
H2SO4 Sulfuric acid rSO 1.574 1.637 0.063
SiF2 Silicon difluoride rFSi 1.590 1.653 0.063
ClFO3 Perchloryl fluoride rClO 1.400 1.461 0.061
SiF silicon monofluoride rSiF 1.604 1.666 0.061
SiF silicon monofluoride rSiF 1.604 1.666 0.061
C2H2+ acetylene cation rCC 1.253 1.314 0.061
SF4 Sulfur tetrafluoride rSF 1.545 1.606 0.061
PF2 Phosphorus difluoride rPF 1.579 1.639 0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
SiH2F2 difluorosilane rSiF 1.576 1.635 0.059
SiF+ silicon monofluoride cation rFSi 1.527 1.585 0.059
OClO Chlorine dioxide rClO 1.470 1.529 0.059
OClO Chlorine dioxide rClO 1.470 1.529 0.059
OClO Chlorine dioxide rClO 1.470 1.528 0.059
He2+ helium diatomic cation rHeHe 1.081 1.139 0.059
F3PO Phosphoryl fluoride rFP 1.524 1.582 0.058
SiH3F monofluorosilane rSiF 1.595 1.652 0.058
PF phosphorus monofluoride rFP 1.593 1.650 0.058
SiH3F monofluorosilane rSiF 1.595 1.652 0.057
SiBr Silicon monobromide rSiBr 2.209 2.266 0.057
C2H6O2S Dimethyl sulfone rSO 1.431 1.488 0.057
C2H6O2S Dimethyl sulfone rSO 1.431 1.488 0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.493 -0.057
BrF5 bromine pentafluoride rFBr 1.689 1.745 0.056
SiHF3 trifluorosilane rSiF 1.563 1.618 0.056
ClS2 Sulfur chloride rSCl 2.071 2.126 0.055
HSiCl Chlorosilylene rSiCl 2.067 2.121 0.054
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.766 0.053
SF2 sulfur difluoride rSF 1.587 1.640 0.053
SF4 Sulfur tetrafluoride rSF 1.646 1.699 0.053
C5H10 2-Pentene, (E)- rCC 1.576 1.524 -0.052
GaBr Gallium monobromide rGaBr 2.352 2.404 0.052
PF5 Phosphorus pentafluoride rPF 1.534 1.586 0.052
PF5 Phosphorus pentafluoride rPF 1.534 1.586 0.052
HCO Formyl radical rCH 1.080 1.132 0.052
HCO Formyl radical rCH 1.080 1.132 0.052
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.833 0.052
OPCl Phosphorus oxychloride rPCl 2.059 2.110 0.051
HCO Formyl radical rCH 1.080 1.131 0.051
Cl3PO Phosphoryl chloride rPCl 1.989 2.040 0.051
SiCl Clorosilylidyne rSiCl 2.061 2.112 0.051
GaCl Gallium monochloride rClGa 2.202 2.252 0.051
SiCl Clorosilylidyne rSiCl 2.061 2.112 0.051
ClSSCl Disulfur dichloride rSCl 2.057 2.108 0.051
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.646 0.050
152 molecules.