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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 MP2=FULL/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.988 -0.995
C2H6O2S Dimethyl sulfone rCS 1.777 1.572 -0.205
C2H6O2S Dimethyl sulfone rSO 1.431 1.630 0.199
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.421 1.304
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.166 0.720
C3H3NO Isoxazole rCH 1.075 1.413 0.338
C2H4O3 trioxolane124 rCN 1.303 2.191 0.888
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
C4H10O Methyl propyl ether rCC 1.530 1.094 -0.436
C4H10O Methyl propyl ether rCH 1.099 1.415 0.316
CaO Calcium monoxide rOCa 1.822 2.042 0.220
C4H6 1-Methylcyclopropene rCH 1.085 4.222 3.137
C4H6 1-Methylcyclopropene rCH 1.087 3.418 2.331
C4H6 1-Methylcyclopropene rCC 1.476 2.258 0.782
C4H6 1-Methylcyclopropene rCH 1.087 1.825 0.738
C4H6 1-Methylcyclopropene rCH 1.098 1.778 0.680
C4H6 1-Methylcyclopropene rCH 1.098 1.762 0.664
C4H6 1-Methylcyclopropene rCH 1.070 1.506 0.436
C4H6 1-Methylcyclopropene rCC 1.515 1.092 -0.423
C4H6 1-Methylcyclopropene rCC 1.300 1.506 0.206
CH3SO2NH2 methanesulfonamide rCN 1.207 1.680 0.473
PF3 Phosphorus trifluoride rFP 1.561 1.676 0.115
CaBr Calcium monobromide rCaBr 2.594 2.708 0.114
LiK Lithium Potassium rLiK 3.270 3.390 0.120
GaP Gallium monophosphide rPGa 2.450 2.206 -0.244
Ne2 Neon diatomic rNeNe 3.100 2.589 -0.511
Cu2 Copper diatomic rCuCu 2.220 2.017 -0.203
ArH+ Argon hydride cation rArH 1.292 1.441 0.149
NaO sodium monoxide rONa 2.052 1.929 -0.123
Ar2 Argon diatomic rArAr 3.758 4.146 0.388
Ar2+ Argon diatomic cation rArAr 2.320 2.518 0.198
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.260 0.220
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.075 -0.165
HSSSH trisulfane rHS 1.344 2.067 0.724
CrH Chromium hydride rHCr 1.655 1.783 0.128
Li2 Lithium diatomic rLiLi 2.673 2.773 0.100
Be2 Beryllium diatomic rBeBe 2.460 3.902 1.442
CaH Calcium monohydride rCaH 2.003 2.130 0.128
CaCl calcium monochloride rClCa 2.437 2.559 0.122
S4 Sulfur tetramer rSS 2.155 2.844 0.689
CaS Calcium sulfide rSCa 2.318 2.515 0.197
HBO Boron hydride oxide rBO 1.200 2.388 1.188
AlP Aluminum monophosphide rAlP 2.400 2.197 -0.203
AlP Aluminum monophosphide rAlP 2.220 2.050 -0.170
K2 Potassium diatomic rKK 3.905 4.066 0.161
Mg2 Magnesium diatomic rMgMg 3.891 4.393 0.502
Al2 Aluminum diatomic rAlAl 2.701 2.469 -0.232
CaC Calcium monocarbide rCCa 2.302 2.409 0.108
48 molecules.