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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/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.217 3.132
C4H6 1-Methylcyclopropene rCH 1.087 3.415 2.328
HClO4 perchloric acid rOH 0.980 3.195 2.215
C4H8S Thiophene, tetrahydro- rCC 1.532 3.292 1.760
C3H8O2 Propylene glycol rCO 1.420 2.723 1.303
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.417 1.300
C3H8O2 Propylene glycol rCC 1.540 2.641 1.101
H2ONH3 Water Ammonia Dimer rNH 2.983 1.937 -1.046
C2H4O3 trioxolane124 rCN 1.303 2.175 0.872
C4H6 1-Methylcyclopropene rCC 1.476 2.255 0.779
C4H6 1-Methylcyclopropene rCH 1.087 1.825 0.738
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
HSSSH trisulfane rHS 1.344 2.074 0.730
HSSSH trisulfane rHS 1.344 2.074 0.730
HSSSH trisulfane rHS 1.344 2.073 0.730
HSSSH trisulfane rHS 1.344 2.073 0.730
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.173 0.727
S4 Sulfur tetramer rSS 2.155 2.878 0.723
C4H8S Thiophene, tetrahydro- rCH 1.117 1.838 0.721
C4H6 1-Methylcyclopropene rCH 1.098 1.779 0.681
C4H6 1-Methylcyclopropene rCH 1.098 1.762 0.664
Na2Cl2 Disodium dichloride rNaCl 2.584 3.176 0.592
ONNO NO dimer rNN 2.236 1.678 -0.558
Ne2 Neon diatomic rNeNe 3.100 2.569 -0.531
C3H8O2 Propylene glycol rOH 1.000 1.517 0.517
CH3SO2NH2 methanesulfonamide rCN 1.207 1.678 0.471
C4H4N2 Succinonitrile rCC 1.561 1.093 -0.468
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
C4H10O Methyl propyl ether rCC 1.530 1.095 -0.435
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
C4H6 1-Methylcyclopropene rCH 1.070 1.503 0.433
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
C2H4F2 1,2-difluoroethane rCH 1.093 1.516 0.423
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.471 0.423
C4H6 1-Methylcyclopropene rCC 1.515 1.093 -0.422
C4H4N2 Succinonitrile rCH 1.123 1.540 0.417
C2H4F2 1,2-difluoroethane rCH 1.093 1.506 0.413
S4 Sulfur tetramer rSS 2.155 2.531 0.376
CH2CHCH2F Allyl Fluoride rHC 1.130 1.497 0.367
CH2CHCH2F Allyl Fluoride rHC 1.130 1.496 0.366
GaP Gallium monophosphide rPGa 2.450 2.093 -0.357
GaP Gallium monophosphide rPGa 2.450 2.093 -0.357
GaP Gallium monophosphide rPGa 2.450 2.093 -0.357
GaP Gallium monophosphide rPGa 2.450 2.093 -0.357
C4H4N2 Succinonitrile rCH 1.111 1.467 0.356
C3H3NO Isoxazole rCH 1.075 1.424 0.349
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.052 -0.348
C4H8S Thiophene, tetrahydro- rCS 1.835 2.159 0.324
AlP Aluminum monophosphide rAlP 2.400 2.089 -0.311
AlP Aluminum monophosphide rAlP 2.400 2.089 -0.311
AlP Aluminum monophosphide rAlP 2.400 2.089 -0.311
Be2 Beryllium diatomic rBeBe 2.460 2.767 0.307
C4H10O Methyl propyl ether rCH 1.099 1.402 0.303
B2Cl4 Diboron tetrachloride rBB 1.702 1.400 -0.302
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
Li2 Lithium diatomic rLiLi 2.673 2.966 0.293
Si2H2 disilyne rSiSi 2.215 1.962 -0.254
Ar2 Argon diatomic rArAr 3.758 3.999 0.241
C2H2+ acetylene cation rCH 1.077 1.314 0.237
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.113 -0.232
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.272 0.232
S4 Sulfur tetramer rSS 1.898 2.128 0.230
B2 Boron diatomic rBB 1.590 1.363 -0.227
GaP Gallium monophosphide rPGa 2.450 2.224 -0.226
GaP Gallium monophosphide rPGa 2.450 2.224 -0.226
GaP Gallium monophosphide rPGa 2.450 2.224 -0.226
GaP Gallium monophosphide rPGa 2.450 2.224 -0.226
Ar2+ Argon diatomic cation rArAr 2.320 2.545 0.225
HClO4 perchloric acid rOCl 1.641 1.422 -0.219
C2Cl4 Tetrachloroethylene rCCl 1.718 1.500 -0.218
HClO4 perchloric acid rOCl 1.414 1.629 0.215
C3H7SH 1-Propanethiol rSH 1.336 1.126 -0.210
Si2H2 disilyne rSiH 1.668 1.463 -0.205
Al2 Aluminum diatomic rAlAl 2.701 2.906 0.205
CaO Calcium monoxide rOCa 1.822 2.025 0.203
C4H6 1-Methylcyclopropene rCC 1.300 1.501 0.201
NaK Sodium Potassium rNaK 3.589 3.389 -0.200
Al2 Aluminum diatomic rAlAl 2.701 2.502 -0.199
AlP Aluminum monophosphide rAlP 2.400 2.213 -0.187
AlP Aluminum monophosphide rAlP 2.400 2.213 -0.187
AlP Aluminum monophosphide rAlP 2.400 2.213 -0.187
AlP Aluminum monophosphide rAlP 2.400 2.213 -0.187
AlP Aluminum monophosphide rAlP 2.400 2.213 -0.187
AlP Aluminum monophosphide rAlP 2.400 2.213 -0.187
C2F4 Tetrafluoroethylene rCF 1.319 1.500 0.181
Si2H2 disilyne rSiH 1.668 1.492 -0.176
AlP Aluminum monophosphide rAlP 2.260 2.089 -0.171
AlP Aluminum monophosphide rAlP 2.260 2.089 -0.171
AlP Aluminum monophosphide rAlP 2.260 2.089 -0.171
Si2 Silicon diatomic rSiSi 2.246 2.076 -0.170
S3 Sulfur trimer rSS 1.917 2.081 0.164
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.077 -0.163
CaS Calcium sulfide rSCa 2.318 2.480 0.162
FOO Dioxygen monofluoride radical rFO 1.649 1.490 -0.159
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.516 0.157
GaP Gallium monophosphide rPGa 2.250 2.093 -0.157
GaP Gallium monophosphide rPGa 2.250 2.093 -0.157
GaP Gallium monophosphide rPGa 2.250 2.093 -0.157
GaP Gallium monophosphide rPGa 2.250 2.093 -0.157
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.666 -0.153
GaP Gallium monophosphide rPGa 2.240 2.093 -0.147
GaP Gallium monophosphide rPGa 2.240 2.093 -0.147
GaP Gallium monophosphide rPGa 2.240 2.093 -0.147
GaP Gallium monophosphide rPGa 2.240 2.093 -0.147
Cu2 Copper diatomic rCuCu 2.220 2.076 -0.143
N2O3 Dinitrogen trioxide rNN 1.864 1.728 -0.136
NaO sodium monoxide rONa 2.052 1.916 -0.135
Na2 Sodium diatomic rNaNa 3.079 2.948 -0.131
AlP Aluminum monophosphide rAlP 2.220 2.089 -0.131
AlP Aluminum monophosphide rAlP 2.220 2.089 -0.131
AlP Aluminum monophosphide rAlP 2.220 2.089 -0.131
Na2 Sodium diatomic rNaNa 3.079 2.949 -0.130
Si2H2 disilyne rSiSi 2.215 2.086 -0.129
C3H8O2 Propylene glycol rCH 1.095 0.968 -0.127
ClF3 Chlorine trifluoride rFCl 1.597 1.719 0.122
ClF3 Chlorine trifluoride rFCl 1.597 1.719 0.122
CaH Calcium monohydride rCaH 2.003 2.120 0.118
CaH Calcium monohydride rCaH 2.003 2.120 0.118
CaCl calcium monochloride rClCa 2.437 2.551 0.114
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.735 -0.114
N2 Nitrogen diatomic rNN 1.213 1.099 -0.114
N2 Nitrogen diatomic rNN 1.213 1.099 -0.114
N2 Nitrogen diatomic rNN 1.213 1.099 -0.114
N2 Nitrogen diatomic rNN 1.213 1.099 -0.114
N2 Nitrogen diatomic rNN 1.213 1.099 -0.114
N2 Nitrogen diatomic rNN 1.213 1.099 -0.114
GaP Gallium monophosphide rPGa 2.110 2.224 0.114
GaP Gallium monophosphide rPGa 2.110 2.224 0.114
GaP Gallium monophosphide rPGa 2.110 2.224 0.114
GaP Gallium monophosphide rPGa 2.110 2.224 0.114
Si2H2 disilyne rSiSi 2.215 2.107 -0.109
Mg2 Magnesium diatomic rMgMg 3.891 3.782 -0.108
Mg2 Magnesium diatomic rMgMg 3.891 3.782 -0.108
N2 Nitrogen diatomic rNN 1.098 1.205 0.108
N2 Nitrogen diatomic rNN 1.098 1.205 0.108
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.619 0.106
He2+ helium diatomic cation rHeHe 1.081 1.187 0.106
He2+ helium diatomic cation rHeHe 1.081 1.187 0.106
AlN Aluminum nitride rNAl 1.786 1.680 -0.106
CaC Calcium monocarbide rCCa 2.302 2.405 0.104
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.325 0.102
SiP Silicon monophosphide rSiP 2.078 1.976 -0.102
N2O4 Dinitrogen tetroxide rNN 1.782 1.685 -0.097
CH3CH(CH3)ONO Isopropyl nitrite rON 1.414 1.318 -0.096
Si2 Silicon diatomic rSiSi 2.246 2.151 -0.095
CaBr Calcium monobromide rCaBr 2.594 2.686 0.093
SeO3 selenium trioxide rSeO 1.688 1.595 -0.092
K2 Potassium diatomic rKK 3.905 3.813 -0.092
C2F4 Tetrafluoroethylene rCC 1.311 1.400 0.089
C6H8 Bicyclo[2.1.1]hex-2-ene rCC 1.544 1.455 -0.089
CaOH Calcium monohydroxide rOCa 1.976 2.062 0.086
NO3 Nitrogen trioxide rNO 1.238 1.322 0.085
Li2+ lithium diatomic cation rLiLi 3.112 3.195 0.084
SiC silicon monocarbide rCSi 1.722 1.642 -0.080
SiC silicon monocarbide rCSi 1.722 1.642 -0.080
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.396 -0.076
FNO Nitrosyl fluoride rNF 1.512 1.437 -0.075
CO Carbon monoxide rCO 1.128 1.203 0.075
FNO Nitrosyl fluoride rNF 1.512 1.437 -0.075
C4H5NO 3-Methylisoxazole rNO 1.403 1.330 -0.073
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.330 -0.073
BC boron monocarbide rBC 1.491 1.419 -0.072
B4H10 Tetraborane(10) rHB 1.484 1.413 -0.071
B2 Boron diatomic rBB 1.590 1.520 -0.070
B2 Boron diatomic rBB 1.590 1.520 -0.070
C4H5N (E)-2-Butenenitrile rCC 1.432 1.362 -0.070
C3H7SH 1-Propanethiol rCS 1.820 1.751 -0.069
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.567 0.069
C4H8O2 Ethyl acetate rCO 1.448 1.513 0.065
C3H4N2 1H-Pyrazole rNN 1.351 1.287 -0.064
CaF Calcium monofluoride rFCa 1.967 2.031 0.064
C4H5NO Isoxazole, 5-methyl- rCC 1.427 1.364 -0.063
C6H5F Fluorobenzene rCF 1.354 1.291 -0.063
BN boron nitride rBN 1.325 1.263 -0.062
BN boron nitride rBN 1.325 1.263 -0.062
C4H5NO 3-Methylisoxazole rCC 1.427 1.365 -0.062
B4H10 Tetraborane(10) rHB 1.315 1.253 -0.062
CHOCHCHCH3 2-Butenal rCO 1.219 1.281 0.062
S4 Sulfur tetramer rSS 2.155 2.093 -0.062
C2 Carbon diatomic rCC 1.243 1.304 0.062
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.520 -0.060
FNO2 Nitryl fluoride rNF 1.467 1.407 -0.060
B2 Boron diatomic rBB 1.590 1.650 0.060
CuF Copper monofluoride rCuF 1.745 1.686 -0.059
Si2H2 disilyne rSiH 1.668 1.725 0.057
GaCl3 Gallium trichloride rClGa 2.180 2.124 -0.056
GaCl3 Gallium trichloride rClGa 2.180 2.124 -0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
HNO2 Nitrous acid rNO 1.442 1.387 -0.055
ClOOCl Dichlorine dioxide rOO 1.426 1.371 -0.054
ClSSCl Disulfur dichloride rSS 1.931 1.984 0.053
CFCl chlorofluoromethylene rCCl 1.714 1.767 0.053
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.352 -0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
FNO3 Fluorine nitrate rNO 1.507 1.455 -0.052
HCF Fluoromethylene rCH 1.138 1.086 -0.052
HCF Fluoromethylene rCH 1.138 1.086 -0.052
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.509 -0.051
NaLi lithium sodium rLiNa 2.889 2.838 -0.051
CH3CHSHCH3 2-Propanethiol rCH 1.091 1.040 -0.051
C4H6 1-Methylcyclopropene rCH 1.070 1.020 -0.050
C4H6 1-Methylcyclopropene rCC 1.515 1.565 0.050
C3H3NO Isoxazole rCC 1.356 1.306 -0.050
B2Cl4 Diboron tetrachloride rBCl 1.750 1.700 -0.050
217 molecules.