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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)

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.977 -1.006
C6H12O hexanal rCC 1.420 1.524 0.104
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.468 0.420
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.414 1.297
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.166 0.720
C4H8S Thiophene, tetrahydro- rCC 1.532 3.280 1.748
C4H8S Thiophene, tetrahydro- rCH 1.117 1.828 0.711
C4H8S Thiophene, tetrahydro- rCS 1.835 2.154 0.319
C3H4N2 1H-Pyrazole rNN 1.351 4.304 2.953
C3H4N2 1H-Pyrazole rCN 1.332 4.020 2.688
C3H4N2 1H-Pyrazole rCN 1.360 3.248 1.888
C3H4N2 1H-Pyrazole rNH 1.002 2.746 1.744
C3H4N2 1H-Pyrazole rCC 1.417 3.160 1.743
C3H4N2 1H-Pyrazole rCH 1.083 2.120 1.037
C3H4N2 1H-Pyrazole rCC 1.374 2.261 0.887
C3H4N2 1H-Pyrazole rCH 1.080 1.409 0.329
C3H4N2 1H-Pyrazole rCH 1.082 1.336 0.254
C3H3NO Isoxazole rCH 1.075 1.421 0.346
C2H4O3 trioxolane124 rCN 1.303 1.405 0.102
C4H10O Methyl propyl ether rCC 1.530 1.091 -0.439
C4H10O Methyl propyl ether rCH 1.099 1.400 0.301
C6H8 1,3-Cyclohexadiene rCC 1.349 1.466 0.117
CuO Copper Monoxide rCuO 1.724 1.837 0.112
C4H6 1-Methylcyclopropene rCH 1.085 4.197 3.112
C4H6 1-Methylcyclopropene rCH 1.087 3.403 2.316
C4H6 1-Methylcyclopropene rCC 1.476 2.248 0.772
C4H6 1-Methylcyclopropene rCH 1.087 1.823 0.736
C4H6 1-Methylcyclopropene rCH 1.098 1.774 0.676
C4H6 1-Methylcyclopropene rCH 1.098 1.755 0.657
C4H6 1-Methylcyclopropene rCH 1.070 1.501 0.431
C4H6 1-Methylcyclopropene rCC 1.515 1.088 -0.427
C4H6 1-Methylcyclopropene rCC 1.300 1.501 0.201
CH3SO2NH2 methanesulfonamide rCN 1.207 1.650 0.444
H2SO4 Sulfuric acid rOH 0.970 2.810 1.840
N2O3 Dinitrogen trioxide rNN 1.864 1.739 -0.125
NaK Sodium Potassium rNaK 3.589 3.386 -0.203
GaP Gallium monophosphide rPGa 2.450 2.239 -0.211
SiP Silicon monophosphide rSiP 2.078 1.969 -0.109
Cu2 Copper diatomic rCuCu 2.220 2.394 0.174
Na2Cl2 Disodium dichloride rNaCl 2.584 3.165 0.581
NaO sodium monoxide rONa 2.052 1.941 -0.111
Ar2 Argon diatomic rArAr 3.758 4.062 0.304
Ar2+ Argon diatomic cation rArAr 2.320 2.456 0.136
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.104
SeO3 selenium trioxide rSeO 1.688 1.581 -0.107
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.260 0.220
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.069 -0.171
HSSSH trisulfane rHS 1.344 2.052 0.708
Be2 Beryllium diatomic rBeBe 2.460 2.006 -0.454
FOO Dioxygen monofluoride radical rFO 1.649 1.512 -0.137
S4 Sulfur tetramer rSS 2.155 2.036 -0.119
AlP Aluminum monophosphide rAlP 2.400 2.204 -0.196
AlP Aluminum monophosphide rAlP 2.260 2.085 -0.175
Na2 Sodium diatomic rNaNa 3.079 2.947 -0.132
Al2 Aluminum diatomic rAlAl 2.701 2.502 -0.199
ONNO NO dimer rNN 2.236 1.832 -0.404
56 molecules.