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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 M06-2X/6-311+G(3df,2p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Li2 Lithium diatomic rLiLi 2.673 5.846 3.173
C4H6 1-Methylcyclopropene rCH 1.085 4.197 3.112
C3H4N2 1H-Pyrazole rNN 1.351 4.304 2.953
C3H4N2 1H-Pyrazole rCN 1.332 4.020 2.688
C4H6 1-Methylcyclopropene rCH 1.087 3.403 2.316
C3H4N2 1H-Pyrazole rCN 1.360 3.248 1.888
H2SO4 Sulfuric acid rOH 0.970 2.810 1.840
C4H8S Thiophene, tetrahydro- rCC 1.532 3.280 1.748
C3H4N2 1H-Pyrazole rNH 1.002 2.746 1.744
C3H4N2 1H-Pyrazole rCC 1.417 3.160 1.743
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.414 1.297
C3H4N2 1H-Pyrazole rCH 1.083 2.120 1.037
H2ONH3 Water Ammonia Dimer rNH 2.983 1.977 -1.006
C3H4N2 1H-Pyrazole rCC 1.374 2.261 0.887
C4H6 1-Methylcyclopropene rCC 1.476 2.248 0.772
C4H6 1-Methylcyclopropene rCH 1.087 1.823 0.736
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
CH3CH2SH ethanethiol rCH 1.095 1.817 0.722
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.166 0.720
C4H8S Thiophene, tetrahydro- rCH 1.117 1.828 0.711
HSSSH trisulfane rHS 1.344 2.052 0.708
HSSSH trisulfane rHS 1.344 2.052 0.708
HSSSH trisulfane rHS 1.344 2.051 0.708
HSSSH trisulfane rHS 1.344 2.051 0.708
S4 Sulfur tetramer rSS 2.155 2.840 0.685
C4H6 1-Methylcyclopropene rCH 1.098 1.774 0.676
C4H6 1-Methylcyclopropene rCH 1.098 1.755 0.657
Na2Cl2 Disodium dichloride rNaCl 2.584 3.165 0.581
ONNO NO dimer rNN 2.236 1.674 -0.562
ONNO NO dimer rNN 2.236 1.674 -0.562
ONNO NO dimer rNN 2.236 1.674 -0.562
Be2 Beryllium diatomic rBeBe 2.460 2.006 -0.454
Be2 Beryllium diatomic rBeBe 2.460 2.006 -0.454
CH3SO2NH2 methanesulfonamide rCN 1.207 1.650 0.444
C4H10O Methyl propyl ether rCC 1.530 1.091 -0.439
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
C4H6 1-Methylcyclopropene rCH 1.070 1.501 0.431
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
C4H6 1-Methylcyclopropene rCC 1.515 1.088 -0.427
C2H4F2 1,2-difluoroethane rCH 1.093 1.514 0.421
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.468 0.420
C2H4F2 1,2-difluoroethane rCH 1.093 1.502 0.409
ONNO NO dimer rNN 2.236 1.832 -0.404
CH2CHCH2F Allyl Fluoride rHC 1.130 1.493 0.363
CH2CHCH2F Allyl Fluoride rHC 1.130 1.492 0.362
Al2 Aluminum diatomic rAlAl 2.701 2.346 -0.355
C3H3NO Isoxazole rCH 1.075 1.421 0.346
C3H4N2 1H-Pyrazole rCH 1.080 1.409 0.329
S4 Sulfur tetramer rSS 2.155 2.480 0.325
C4H8S Thiophene, tetrahydro- rCS 1.835 2.154 0.319
AlP Aluminum monophosphide rAlP 2.400 2.085 -0.315
AlP Aluminum monophosphide rAlP 2.400 2.085 -0.315
AlP Aluminum monophosphide rAlP 2.400 2.085 -0.315
Ar2 Argon diatomic rArAr 3.758 4.062 0.304
C4H10O Methyl propyl ether rCH 1.099 1.400 0.301
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
Al2 Aluminum diatomic rAlAl 2.701 2.996 0.295
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
CH3CH2SH ethanethiol rCC 1.528 1.817 0.289
Si2H2 disilyne rSiSi 2.215 1.956 -0.260
C3H4N2 1H-Pyrazole rCH 1.082 1.336 0.254
ZnS Zinc sulfide rSZn 2.046 2.290 0.243
C2H2+ acetylene cation rCH 1.077 1.316 0.239
C2H2+ acetylene cation rCH 1.077 1.315 0.239
B2 Boron diatomic rBB 1.590 1.352 -0.238
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.260 0.220
GaP Gallium monophosphide rPGa 2.450 2.239 -0.211
GaP Gallium monophosphide rPGa 2.450 2.239 -0.211
GaP Gallium monophosphide rPGa 2.450 2.239 -0.211
GaP Gallium monophosphide rPGa 2.450 2.239 -0.211
Si2H2 disilyne rSiH 1.668 1.457 -0.211
S4 Sulfur tetramer rSS 1.898 2.103 0.205
NaK Sodium Potassium rNaK 3.589 3.386 -0.203
C4H6 1-Methylcyclopropene rCC 1.300 1.501 0.201
Al2 Aluminum diatomic rAlAl 2.701 2.502 -0.199
AlP Aluminum monophosphide rAlP 2.400 2.204 -0.196
AlP Aluminum monophosphide rAlP 2.400 2.204 -0.196
AlP Aluminum monophosphide rAlP 2.400 2.204 -0.196
Si2 Silicon diatomic rSiSi 2.246 2.051 -0.195
Si2H2 disilyne rSiH 1.668 1.485 -0.183
AlP Aluminum monophosphide rAlP 2.260 2.085 -0.175
AlP Aluminum monophosphide rAlP 2.260 2.085 -0.175
AlP Aluminum monophosphide rAlP 2.260 2.085 -0.175
Cu2 Copper diatomic rCuCu 2.220 2.394 0.174
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.069 -0.171
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.523 0.164
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.521 0.162
S3 Sulfur trimer rSS 1.917 2.064 0.147
FOO Dioxygen monofluoride radical rFO 1.649 1.512 -0.137
Si2H2 disilyne rSiSi 2.215 2.079 -0.136
Ar2+ Argon diatomic cation rArAr 2.320 2.456 0.136
Na2 Sodium diatomic rNaNa 3.079 2.944 -0.135
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
Na2 Sodium diatomic rNaNa 3.079 2.947 -0.132
GaP Gallium monophosphide rPGa 2.110 2.239 0.129
GaP Gallium monophosphide rPGa 2.110 2.239 0.129
GaP Gallium monophosphide rPGa 2.110 2.239 0.129
GaP Gallium monophosphide rPGa 2.110 2.239 0.129
N2 Nitrogen diatomic rNN 1.213 1.086 -0.126
N2 Nitrogen diatomic rNN 1.213 1.086 -0.126
N2 Nitrogen diatomic rNN 1.213 1.086 -0.126
N2 Nitrogen diatomic rNN 1.213 1.086 -0.126
N2O3 Dinitrogen trioxide rNN 1.864 1.739 -0.125
S4 Sulfur tetramer rSS 2.155 2.036 -0.119
C6H8 1,3-Cyclohexadiene rCC 1.349 1.466 0.117
Si2H2 disilyne rSiSi 2.215 2.102 -0.114
CuO Copper Monoxide rCuO 1.724 1.837 0.112
AlN Aluminum nitride rNAl 1.786 1.675 -0.112
NaO sodium monoxide rONa 2.052 1.941 -0.111
ClF3 Chlorine trifluoride rFCl 1.597 1.707 0.110
ClF3 Chlorine trifluoride rFCl 1.597 1.707 0.110
SiP Silicon monophosphide rSiP 2.078 1.969 -0.109
C2H4 Ethylene rCC 1.339 1.447 0.108
SeO3 selenium trioxide rSeO 1.688 1.581 -0.107
SeO3 selenium trioxide rSeO 1.688 1.581 -0.107
CH3COCH3 Acetone rCO 1.214 1.318 0.104
C6H12O hexanal rCC 1.420 1.524 0.104
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.104
C2H4O3 trioxolane124 rCN 1.303 1.405 0.102
N2 Nitrogen diatomic rNN 1.098 1.197 0.100
N2 Nitrogen diatomic rNN 1.098 1.197 0.100
CuCl Copper monochloride rCuCl 2.051 2.138 0.087
K2 Potassium diatomic rKK 3.905 3.819 -0.086
SiC silicon monocarbide rCSi 1.722 1.636 -0.085
NO3 Nitrogen trioxide rNO 1.238 1.320 0.083
CuH Copper monohydride rCuH 1.463 1.544 0.081
BC boron monocarbide rBC 1.491 1.414 -0.078
B2 Boron diatomic rBB 1.590 1.512 -0.078
HCCl Chloromethylene rCCl 1.696 1.619 -0.077
C6H12O hexanal rCC 1.596 1.519 -0.077
Mg2 Magnesium diatomic rMgMg 3.891 3.815 -0.075
ScF Scandium monofluoride rFSc 1.788 1.861 0.073
B4H10 Tetraborane(10) rHB 1.484 1.412 -0.072
LiCl- lithium chloride anion rLiCl 2.180 2.109 -0.071
BN boron nitride rBN 1.325 1.255 -0.070
B4H10 Tetraborane(10) rHB 1.315 1.249 -0.066
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.010 -0.066
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
F2+ flourine diatomic cation rFF 1.322 1.257 -0.065
F2+ flourine diatomic cation rFF 1.322 1.258 -0.064
NaLi lithium sodium rLiNa 2.889 2.825 -0.064
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.337 -0.063
CO Carbon monoxide rCO 1.128 1.191 0.063
C4H8O2 Ethyl acetate rCO 1.448 1.510 0.062
C4H8O2 Ethyl acetate rCO 1.448 1.510 0.062
ClF5 chlorinepentafluoride rFCl 1.650 1.590 -0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.883 0.059
GaCl3 Gallium trichloride rClGa 2.180 2.122 -0.058
CuF Copper monofluoride rCuF 1.745 1.802 0.057
H2O2 Hydrogen peroxide rOO 1.475 1.418 -0.057
H2O2 Hydrogen peroxide rOO 1.475 1.418 -0.057
C2 Carbon diatomic rCC 1.243 1.299 0.057
AlP Aluminum monophosphide rAlP 2.260 2.204 -0.056
AlP Aluminum monophosphide rAlP 2.260 2.204 -0.056
AlP Aluminum monophosphide rAlP 2.260 2.204 -0.056
HNO2 Nitrous acid rNO 1.442 1.386 -0.056
C3H3NO Isoxazole rCC 1.356 1.300 -0.056
FNO2 Nitryl fluoride rNF 1.467 1.411 -0.056
CH2O2 Dioxirane rOO 1.516 1.460 -0.055
HCF Fluoromethylene rCH 1.138 1.084 -0.054
HCCl Chloromethylene rCH 1.119 1.066 -0.053
FNO Nitrosyl fluoride rNF 1.512 1.459 -0.053
FNO3 Fluorine nitrate rNO 1.507 1.455 -0.052
ZnS Zinc sulfide rSZn 2.046 2.099 0.052
ZnCN Zinc monocyanide rCZn 1.950 2.002 0.052
C2Cl2 dichloroacetylene rCC 1.246 1.194 -0.052
ZnCN Zinc monocyanide rCZn 1.950 2.001 0.052
ZnCN Zinc monocyanide rCZn 1.950 2.001 0.051
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.981 0.051
C5H6 Propellane rCC 1.596 1.545 -0.051
C5H6 Propellane rCC 1.596 1.545 -0.051
C3H5 Allyl radical rCC 1.428 1.378 -0.050
F2 Fluorine diatomic rFF 1.412 1.362 -0.050
F2 Fluorine diatomic rFF 1.412 1.362 -0.050
185 molecules.