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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 B3LYP/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.312 -107.188
Mg2 Magnesium diatomic rMgMg 3.891 9.432 5.542
HClO4 perchloric acid rHO 0.980 3.222 2.242
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.473 1.941
C4H8S Thiophene, tetrahydro- rCC 1.532 3.313 1.781
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.513 1.398
C3H8O2 Propylene glycol rCO 1.420 2.744 1.324
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.431 1.314
C3H8O2 Propylene glycol rCC 1.540 2.676 1.136
H2ONH3 Water Ammonia Dimer rNH 2.983 1.960 -1.023
CH3CH2SH ethanethiol rCH 1.095 1.853 0.758
CH3CH2SH ethanethiol rCH 1.095 1.848 0.753
C4H8S Thiophene, tetrahydro- rCH 1.117 1.857 0.740
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.176 0.730
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.177 0.685
Ar2 Argon dimer rArAr 3.758 4.366 0.608
C3H6O 2-Propen-1-ol rOH 0.960 1.495 0.535
C3H8O2 Propylene glycol rOH 1.000 1.520 0.520
Be2 Beryllium diatomic rBeBe 2.460 2.006 -0.454
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.538 0.447
C4H6O2 2,3-Butanedione rCH 1.114 1.555 0.441
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.477 0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.532 0.419
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.090 -0.406
NH3NH3 Ammonia Dimer rCC 1.394 1.005 -0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
ONNO NO dimer rNN 2.236 1.871 -0.365
ONNO NO dimer rNN 2.236 1.871 -0.365
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.051 -0.349
GaP Gallium monophosphide rPGa 2.450 2.108 -0.342
GaP Gallium monophosphide rPGa 2.450 2.108 -0.342
GaP Gallium monophosphide rPGa 2.450 2.108 -0.342
GaP Gallium monophosphide rPGa 2.450 2.108 -0.342
CH3CH2SH ethanethiol rCC 1.528 1.853 0.325
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.412 0.325
C4H8S Thiophene, tetrahydro- rCS 1.835 2.159 0.324
CH3CH2SH ethanethiol rCC 1.528 1.848 0.320
C3H3NO Oxazole rCH 1.075 1.390 0.315
C4H8O2 1,3-Dioxane rCH 1.095 1.401 0.306
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
C4H8O2 Ethyl acetate rCO 1.203 1.507 0.304
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.521 0.296
Li2 Lithium diatomic rLiLi 2.673 2.966 0.293
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.518 -0.278
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.298 0.258
ONNO NO dimer rNN 2.236 1.989 -0.247
HClO4 perchloric acid rOCl 1.414 1.654 0.240
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.112 -0.233
CaCl calcium monochloride rClCa 2.437 2.650 0.213
C3H7SH 1-Propanethiol rSH 1.336 1.124 -0.212
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
HClO4 perchloric acid rOCl 1.641 1.434 -0.207
ClF3 Chlorine trifluoride rFCl 1.597 1.781 0.184
ClF3 Chlorine trifluoride rFCl 1.597 1.781 0.184
GaP Gallium monophosphide rPGa 2.450 2.268 -0.182
GaP Gallium monophosphide rPGa 2.450 2.268 -0.182
GaP Gallium monophosphide rPGa 2.450 2.268 -0.182
GaP Gallium monophosphide rPGa 2.450 2.268 -0.182
CaF Calcium monofluoride rFCa 1.967 2.142 0.175
C4H4N2O2 Uracil rHN 0.836 1.007 0.171
CaH Calcium monohydride rHCa 2.003 2.171 0.169
CaH Calcium monohydride rHCa 2.003 2.171 0.169
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
AlP Aluminum monophosphide rAlP 2.400 2.236 -0.164
AlP Aluminum monophosphide rAlP 2.400 2.236 -0.164
AlP Aluminum monophosphide rAlP 2.400 2.236 -0.164
CaOH Calcium monohydroxide rOCa 1.976 2.138 0.162
GaP Gallium monophosphide rPGa 2.110 2.268 0.158
GaP Gallium monophosphide rPGa 2.110 2.268 0.158
GaP Gallium monophosphide rPGa 2.110 2.268 0.158
GaP Gallium monophosphide rPGa 2.110 2.268 0.158
Si2 Silicon diatomic rSiSi 2.246 2.091 -0.155
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.669 -0.150
C4H4N2O2 Uracil rHC 0.931 1.078 0.147
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.096 -0.144
GaP Gallium monophosphide rPGa 2.250 2.108 -0.142
GaP Gallium monophosphide rPGa 2.250 2.108 -0.142
GaP Gallium monophosphide rPGa 2.250 2.108 -0.142
GaP Gallium monophosphide rPGa 2.250 2.108 -0.142
KBr Potassium Bromide rKBr 2.821 2.962 0.141
KCl Potassium Chloride rKCl 2.667 2.807 0.140
KF Potassium Fluoride rKF 2.171 2.305 0.134
C4H4N2O2 Uracil rHN 0.877 1.010 0.133
GaP Gallium monophosphide rPGa 2.240 2.108 -0.132
GaP Gallium monophosphide rPGa 2.240 2.108 -0.132
GaP Gallium monophosphide rPGa 2.240 2.108 -0.132
GaP Gallium monophosphide rPGa 2.240 2.108 -0.132
C3H8O2 Propylene glycol rCH 1.095 0.964 -0.131
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
C4H4N2O2 Uracil rHC 0.957 1.082 0.125
ClFO3 Perchloryl fluoride rFCl 1.598 1.716 0.118
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.627 0.114
C5H8O Cyclopentanone rCH 1.095 1.206 0.111
ClOOCl Dichlorine dioxide rOCl 1.704 1.815 0.111
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.333 0.110
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.740 -0.109
LiK Lithium Potassium rLiK 3.270 3.377 0.107
C3H3NO Oxazole rCN 1.395 1.289 -0.106
C12H8 biphenylene rCC 1.524 1.420 -0.104
C12H8 biphenylene rCC 1.524 1.420 -0.104
Ne2+ Neon dimer cation rNeNe 1.765 1.867 0.102
AlN Aluminum nitride rNAl 1.786 1.686 -0.100
ClOOCl Dichlorine dioxide rOO 1.426 1.327 -0.099
Be2 Beryllium diatomic rBeBe 2.460 2.363 -0.097
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.697 0.094
KH Potassium hydride rHK 2.243 2.337 0.094
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.321 -0.093
C6H8 Bicyclo[2.1.1]hex-2-ene rCC 1.544 1.454 -0.090
HClO4 perchloric acid rOCl 1.641 1.730 0.089
ClS2 Sulfur chloride rSCl 2.071 2.160 0.089
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.116 0.086
ClF3 Chlorine trifluoride rFCl 1.697 1.781 0.084
ClF3 Chlorine trifluoride rFCl 1.697 1.781 0.084
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.390 -0.082
SOCl2 thionyl chloride rSCl 2.076 2.158 0.082
ClNO2 Nitryl chloride rNCl 1.840 1.921 0.081
CHCCH2CH3 1-Butyne rCC 1.457 1.537 0.080
S2Cl2 Disulfur dichloride rSCl 2.057 2.135 0.078
BC boron monocarbide rBC 1.491 1.415 -0.076
CO Carbon monoxide rCO 1.128 1.204 0.076
Si2 Silicon diatomic rSiSi 2.246 2.170 -0.076
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.789 0.076
C12H8 biphenylene rCC 1.432 1.508 0.076
C12H8 biphenylene rCC 1.432 1.507 0.075
C4H5N (E)-2-Butenenitrile rCC 1.432 1.357 -0.075
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.572 0.074
B2 Boron diatomic rBB 1.590 1.518 -0.072
K2 Potassium dimer rKK 3.905 3.977 0.072
B2 Boron diatomic rBB 1.590 1.518 -0.072
SiC silicon monocarbide rCSi 1.722 1.652 -0.070
SiC silicon monocarbide rCSi 1.722 1.652 -0.070
SO2F2 Sulfuryl fluoride rFS 1.530 1.600 0.070
HClO4 perchloric acid rOCl 1.404 1.473 0.069
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.334 -0.069
C4H5NO 3-Methylisoxazole rNO 1.403 1.335 -0.068
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.871 0.068
C4H5NO Isoxazole, 5-methyl- rCC 1.427 1.361 -0.066
CHOCHCHCH3 2-Butenal rCO 1.219 1.285 0.066
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.514 -0.066
Cl2 Chlorine diatomic rClCl 1.988 2.053 0.065
ClF3 Chlorine trifluoride rFCl 1.697 1.762 0.065
ClF3 Chlorine trifluoride rFCl 1.697 1.762 0.065
C6H5F Fluorobenzene rCF 1.354 1.289 -0.065
OClO Chlorine dioxide rClO 1.470 1.534 0.065
C4H5NO 3-Methylisoxazole rCC 1.427 1.363 -0.064
C3H7SH 1-Propanethiol rCS 1.820 1.756 -0.064
He2+ helium dimer cation rHeHe 1.081 1.145 0.064
F2SO Thionyl Fluoride rFS 1.585 1.649 0.064
CH3OCl methyl hypochlorite rOCl 1.674 1.737 0.063
C3H4N2 1H-Pyrazole rNN 1.351 1.288 -0.063
MgCl magnesium monochloride rMgCl 2.199 2.262 0.063
GaAs Gallium arsenide rGaAs 2.530 2.592 0.062
NaK Sodium Potassium rNaK 3.589 3.527 -0.062
H2SO4 Sulfuric acid rSO 1.574 1.636 0.062
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.600 0.061
SCl2 Sulfur dichloride rSCl 2.014 2.075 0.061
SCl2 Sulfur dichloride rSCl 2.014 2.075 0.061
ClFO3 Perchloryl fluoride rClO 1.400 1.460 0.060
BN boron nitride rBN 1.325 1.265 -0.060
BN boron nitride rBN 1.325 1.265 -0.060
BrCl Bromine monochloride rClBr 2.136 2.196 0.060
Cl3PO Phosphoryl chloride rPCl 1.989 2.048 0.059
PCl5 Phosphorus pentachloride rPCl 2.124 2.183 0.059
PCl5 Phosphorus pentachloride rPCl 2.020 2.079 0.059
ClF3 Chlorine trifluoride rFCl 1.597 1.656 0.059
ClF3 Chlorine trifluoride rFCl 1.597 1.656 0.059
SCl sulfur monochloride rSCl 1.975 2.034 0.058
SCl sulfur monochloride rSCl 1.975 2.034 0.058
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
C4H6 1-Methylcyclopropene rCC 1.515 1.572 0.057
Br2 Bromine diatomic rBrBr 2.281 2.338 0.057
Cl2+ chlorine diatomic cation rClCl 1.892 1.948 0.057
Al2 Aluminum diatomic rAlAl 2.701 2.758 0.057
CuCl Copper monochloride rCuCl 2.051 2.107 0.056
SF4 Sulfur tetrafluoride rSF 1.646 1.702 0.056
BrF5 bromine pentafluoride rFBr 1.689 1.744 0.055
PCl3 Phosphorus trichloride rPCl 2.043 2.098 0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
GaAs Gallium arsenide rGaAs 2.530 2.584 0.054
Cu2 Copper dimer rCuCu 2.220 2.274 0.054
C2 Carbon diatomic rCC 1.243 1.296 0.054
C4H6 1-Methylcyclopropene rCH 1.070 1.016 -0.054
H2S2 Disulfane rSS 2.056 2.109 0.053
H2S2 Disulfane rSS 2.056 2.109 0.053
SF4 Sulfur tetrafluoride rSF 1.545 1.598 0.053
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.090 0.052
PBr3 Phosphorus tribromide rPBr 2.220 2.273 0.052
GaCl Gallium monochloride rClGa 2.202 2.254 0.052
CH3CHSHCH3 2-Propanethiol rCH 1.091 1.039 -0.052
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.353 -0.052
BHCl2 Borane, dichloro- rBH 1.130 1.181 0.051
CH2BrF Methane, bromofluoro- rCBr 1.915 1.966 0.051
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.647 0.051
S2Cl2 Disulfur dichloride rSS 1.931 1.982 0.051
218 molecules.