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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*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.937 -1.046
C3H8O2 Propylene glycol rCO 1.420 2.723 1.303
C3H8O2 Propylene glycol rCC 1.540 2.641 1.101
C3H8O2 Propylene glycol rOH 1.000 1.517 0.517
C3H8O2 Propylene glycol rCH 1.095 0.968 -0.127
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.113 -0.232
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.735 -0.114
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.471 0.423
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.417 1.300
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.173 0.727
C3H7SH 1-Propanethiol rSH 1.336 1.126 -0.210
C2F4 Tetrafluoroethylene rCF 1.319 1.500 0.181
C2Cl4 Tetrachloroethylene rCCl 1.718 1.500 -0.218
C3H3NO Isoxazole rCH 1.075 1.424 0.349
C2H4O3 trioxolane124 rCN 1.303 2.175 0.872
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.052 -0.348
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.666 -0.153
C4H10O Methyl propyl ether rCC 1.530 1.095 -0.435
C4H10O Methyl propyl ether rCH 1.099 1.402 0.303
CaO Calcium monoxide rOCa 1.822 2.025 0.203
C4H6 1-Methylcyclopropene rCH 1.085 4.217 3.132
C4H6 1-Methylcyclopropene rCH 1.087 3.415 2.328
C4H6 1-Methylcyclopropene rCC 1.476 2.255 0.779
C4H6 1-Methylcyclopropene rCH 1.087 1.825 0.738
C4H6 1-Methylcyclopropene rCH 1.098 1.779 0.681
C4H6 1-Methylcyclopropene rCH 1.098 1.762 0.664
C4H6 1-Methylcyclopropene rCH 1.070 1.503 0.433
C4H6 1-Methylcyclopropene rCC 1.515 1.093 -0.422
C4H6 1-Methylcyclopropene rCC 1.300 1.501 0.201
CH3SO2NH2 methanesulfonamide rCN 1.207 1.678 0.471
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.325 0.102
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.619 0.106
He2+ helium diatomic cation rHeHe 1.081 1.187 0.106
N2O3 Dinitrogen trioxide rNN 1.864 1.728 -0.136
NaK Sodium Potassium rNaK 3.589 3.389 -0.200
GaP Gallium monophosphide rPGa 2.450 2.224 -0.226
Ne2 Neon diatomic rNeNe 3.100 2.569 -0.531
Cu2 Copper diatomic rCuCu 2.220 2.076 -0.143
Na2Cl2 Disodium dichloride rNaCl 2.584 3.176 0.592
NaO sodium monoxide rONa 2.052 1.916 -0.135
Ar2 Argon diatomic rArAr 3.758 3.999 0.241
Ar2+ Argon diatomic cation rArAr 2.320 2.545 0.225
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.272 0.232
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.077 -0.163
HSSSH trisulfane rHS 1.344 2.074 0.730
Be2 Beryllium diatomic rBeBe 2.460 2.767 0.307
CaH Calcium monohydride rCaH 2.003 2.120 0.118
FOO Dioxygen monofluoride radical rFO 1.649 1.490 -0.159
CaCl calcium monochloride rClCa 2.437 2.551 0.114
CaS Calcium sulfide rSCa 2.318 2.480 0.162
AlP Aluminum monophosphide rAlP 2.400 2.213 -0.187
AlP Aluminum monophosphide rAlP 2.220 2.089 -0.131
Na2 Sodium diatomic rNaNa 3.079 2.949 -0.130
Mg2 Magnesium diatomic rMgMg 3.891 3.782 -0.108
Al2 Aluminum diatomic rAlAl 2.701 2.502 -0.199
CaC Calcium monocarbide rCCa 2.302 2.405 0.104
56 molecules.