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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 mPW1PW91/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.219 3.134
C4H6 1-Methylcyclopropene rCH 1.087 3.420 2.333
N2O3 Dinitrogen trioxide rNO 1.142 3.417 2.275
N2O3 Dinitrogen trioxide rNO 1.202 2.518 1.316
C4H6 1-Methylcyclopropene rCC 1.476 2.263 0.787
C4H6 1-Methylcyclopropene rCH 1.087 1.834 0.747
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
HSSSH trisulfane rHS 1.344 2.081 0.737
HSSSH trisulfane rHS 1.344 2.081 0.737
HSSSH trisulfane rHS 1.344 2.080 0.737
HSSSH trisulfane rHS 1.344 2.080 0.737
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
N2O3 Dinitrogen trioxide rNN 1.864 1.138 -0.726
S4 Sulfur tetramer rSS 2.155 2.881 0.726
C4H6 1-Methylcyclopropene rCH 1.098 1.786 0.688
C4H6 1-Methylcyclopropene rCH 1.098 1.766 0.668
N2O3 Dinitrogen trioxide rNO 1.217 1.800 0.583
Ar2 Argon diatomic rArAr 3.758 4.291 0.533
CH3SO2NH2 methanesulfonamide rCN 1.207 1.698 0.491
ONNO NO dimer rNN 2.236 1.765 -0.472
C4H4N2 Succinonitrile rCC 1.561 1.097 -0.464
Be2 Beryllium diatomic rBeBe 2.460 2.022 -0.438
C4H6 1-Methylcyclopropene rCH 1.070 1.508 0.438
Be2 Beryllium diatomic rBeBe 2.460 2.023 -0.437
C4H10O Methyl propyl ether rCC 1.530 1.099 -0.431
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
C2H4F2 1,2-difluoroethane rCH 1.093 1.513 0.420
C4H6 1-Methylcyclopropene rCC 1.515 1.098 -0.417
C4H4N2 Succinonitrile rCH 1.123 1.539 0.417
C2H4F2 1,2-difluoroethane rCH 1.093 1.500 0.407
S4 Sulfur tetramer rSS 2.155 2.535 0.380
Ne2 Neon diatomic rNeNe 3.100 3.478 0.378
CH2CHCH2F Allyl Fluoride rHC 1.130 1.490 0.360
CH2CHCH2F Allyl Fluoride rHC 1.130 1.490 0.360
GaP Gallium monophosphide rPGa 2.450 2.095 -0.355
GaP Gallium monophosphide rPGa 2.450 2.095 -0.355
GaP Gallium monophosphide rPGa 2.450 2.095 -0.355
GaP Gallium monophosphide rPGa 2.450 2.095 -0.355
C4H4N2 Succinonitrile rCH 1.111 1.459 0.348
C3H3NO Isoxazole rCH 1.075 1.421 0.346
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
C4H10O Methyl propyl ether rCH 1.099 1.405 0.306
AlP Aluminum monophosphide rAlP 2.400 2.096 -0.304
AlP Aluminum monophosphide rAlP 2.400 2.096 -0.304
AlP Aluminum monophosphide rAlP 2.400 2.096 -0.304
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
Mg2 Magnesium diatomic rMgMg 3.891 3.590 -0.300
Mg2 Magnesium diatomic rMgMg 3.891 3.590 -0.300
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.301 0.261
C2H2+ acetylene cation rCH 1.077 1.326 0.250
Si2H2 disilyne rSiSi 2.215 1.977 -0.238
S4 Sulfur tetramer rSS 1.898 2.136 0.238
C4H6 1-Methylcyclopropene rCC 1.300 1.508 0.208
Ar2+ Argon diatomic cation rArAr 2.320 2.528 0.208
GaP Gallium monophosphide rPGa 2.450 2.249 -0.201
GaP Gallium monophosphide rPGa 2.450 2.249 -0.201
GaP Gallium monophosphide rPGa 2.450 2.249 -0.201
GaP Gallium monophosphide rPGa 2.450 2.249 -0.201
Si2H2 disilyne rSiH 1.668 1.470 -0.198
S3 Sulfur trimer rSS 1.917 2.100 0.183
AlP Aluminum monophosphide rAlP 2.400 2.232 -0.168
AlP Aluminum monophosphide rAlP 2.400 2.232 -0.168
AlP Aluminum monophosphide rAlP 2.400 2.232 -0.168
AlP Aluminum monophosphide rAlP 2.400 2.232 -0.168
AlP Aluminum monophosphide rAlP 2.400 2.232 -0.168
AlP Aluminum monophosphide rAlP 2.400 2.232 -0.168
Si2H2 disilyne rSiH 1.668 1.503 -0.165
AlP Aluminum monophosphide rAlP 2.260 2.096 -0.164
AlP Aluminum monophosphide rAlP 2.260 2.096 -0.164
AlP Aluminum monophosphide rAlP 2.260 2.096 -0.164
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.523 0.164
ClF3 Chlorine trifluoride rFCl 1.597 1.755 0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.755 0.158
GaP Gallium monophosphide rPGa 2.250 2.095 -0.155
GaP Gallium monophosphide rPGa 2.250 2.095 -0.155
GaP Gallium monophosphide rPGa 2.250 2.095 -0.155
GaP Gallium monophosphide rPGa 2.250 2.095 -0.155
GaP Gallium monophosphide rPGa 2.240 2.095 -0.145
GaP Gallium monophosphide rPGa 2.240 2.095 -0.145
GaP Gallium monophosphide rPGa 2.240 2.095 -0.145
GaP Gallium monophosphide rPGa 2.240 2.095 -0.145
GaP Gallium monophosphide rPGa 2.110 2.249 0.139
GaP Gallium monophosphide rPGa 2.110 2.249 0.139
GaP Gallium monophosphide rPGa 2.110 2.249 0.139
GaP Gallium monophosphide rPGa 2.110 2.249 0.139
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.104 -0.136
AlP Aluminum monophosphide rAlP 2.220 2.096 -0.124
AlP Aluminum monophosphide rAlP 2.220 2.096 -0.124
AlP Aluminum monophosphide rAlP 2.220 2.096 -0.124
Si2H2 disilyne rSiSi 2.215 2.099 -0.116
N2 Nitrogen diatomic rNN 1.213 1.101 -0.112
N2 Nitrogen diatomic rNN 1.213 1.101 -0.112
N2 Nitrogen diatomic rNN 1.213 1.101 -0.112
N2 Nitrogen diatomic rNN 1.213 1.101 -0.112
N2 Nitrogen diatomic rNN 1.213 1.101 -0.112
N2 Nitrogen diatomic rNN 1.213 1.101 -0.112
N2 Nitrogen diatomic rNN 1.213 1.101 -0.112
N2 Nitrogen diatomic rNN 1.213 1.101 -0.112
N2 Nitrogen diatomic rNN 1.098 1.205 0.107
N2 Nitrogen diatomic rNN 1.098 1.205 0.107
ClOOCl Dichlorine dioxide rOO 1.426 1.327 -0.099
Si2H2 disilyne rSiSi 2.215 2.120 -0.095
ClFO3 Perchloryl fluoride rFCl 1.598 1.689 0.091
NaO sodium monoxide rONa 2.052 1.968 -0.084
NaO sodium monoxide rONa 2.052 1.968 -0.084
Si2 Silicon diatomic rSiSi 2.246 2.166 -0.080
SeO3 selenium trioxide rSeO 1.688 1.610 -0.078
Li2 Lithium diatomic rLiLi 2.673 2.750 0.077
Li2 Lithium diatomic rLiLi 2.673 2.750 0.077
Si2H2 disilyne rSiH 1.668 1.743 0.075
CO Carbon monoxide rCO 1.128 1.203 0.074
FSN Thiazyl fluoride rFS 1.643 1.716 0.073
C2 Carbon diatomic rCC 1.243 1.314 0.071
SO2F2 Sulfuryl fluoride rFS 1.530 1.598 0.068
SiC silicon monocarbide rCSi 1.722 1.654 -0.068
B4H10 Tetraborane(10) rHB 1.484 1.417 -0.067
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.670 0.067
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.514 -0.066
B2 Boron diatomic rBB 1.590 1.655 0.065
ClOOCl Dichlorine dioxide rOCl 1.704 1.768 0.064
AlCl Aluminum monochloride rAlCl 2.130 2.194 0.064
HClO4 perchloric acid rOCl 1.404 1.467 0.063
BHCl2 Borane, dichloro- rBH 1.130 1.192 0.062
AlBr Aluminum monobromide rAlBr 2.295 2.356 0.062
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
C4H8O2 Ethyl acetate rCO 1.448 1.509 0.061
F2SO Thionyl Fluoride rFS 1.585 1.646 0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
SiF3 Silicon trifluoride radical rFSi 1.565 1.625 0.060
HClO4 perchloric acid rOCl 1.641 1.700 0.059
C2H2+ acetylene cation rCC 1.253 1.312 0.059
PF3 Phosphorus trifluoride rFP 1.561 1.620 0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
SiF2 Silicon difluoride rFSi 1.590 1.648 0.058
SiF2 Silicon difluoride rFSi 1.590 1.648 0.058
ClF3 Chlorine trifluoride rFCl 1.697 1.755 0.058
ClF3 Chlorine trifluoride rFCl 1.697 1.755 0.058
BN boron nitride rBN 1.325 1.268 -0.057
SiF silicon monofluoride rSiF 1.604 1.661 0.057
SiF silicon monofluoride rSiF 1.604 1.661 0.057
Be2 Beryllium diatomic rBeBe 2.460 2.517 0.057
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.596 0.057
Ne2+ Neon diatomic cation rNeNe 1.765 1.821 0.056
PF2 Phosphorus difluoride rPF 1.579 1.635 0.055
SiH2F2 difluorosilane rSiF 1.576 1.631 0.055
H2SO4 Sulfuric acid rSO 1.574 1.629 0.055
SiF+ silicon monofluoride cation rFSi 1.527 1.582 0.055
ClFO3 Perchloryl fluoride rClO 1.400 1.455 0.055
C5H10 2-Pentene, (E)- rCC 1.576 1.521 -0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
SiH3F monofluorosilane rSiF 1.595 1.649 0.054
SF4 Sulfur tetrafluoride rSF 1.545 1.599 0.054
PF phosphorus monofluoride rFP 1.593 1.646 0.053
SiH3F monofluorosilane rSiF 1.595 1.648 0.053
F3PO Phosphoryl fluoride rFP 1.524 1.577 0.053
C2H6O2S Dimethyl sulfone rSO 1.431 1.484 0.053
C2H6O2S Dimethyl sulfone rSO 1.431 1.484 0.053
GaCl3 Gallium trichloride rClGa 2.180 2.128 -0.053
GaCl3 Gallium trichloride rClGa 2.180 2.128 -0.053
SiBr Silicon monobromide rSiBr 2.209 2.262 0.053
SiHF3 trifluorosilane rSiF 1.563 1.614 0.052
OClO Chlorine dioxide rClO 1.470 1.521 0.051
OClO Chlorine dioxide rClO 1.470 1.521 0.051
OClO Chlorine dioxide rClO 1.470 1.521 0.051
174 molecules.