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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 B1B95/6-31G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.957 -1.026
C3H3NO Isoxazole rCH 1.075 1.416 0.341
C2H4O3 trioxolane124 rCN 1.303 2.168 0.865
C4H10O Methyl propyl ether rCC 1.530 1.094 -0.436
C4H10O Methyl propyl ether rCH 1.099 1.398 0.299
CaO Calcium monoxide rOCa 1.822 2.019 0.197
C4H6 1-Methylcyclopropene rCH 1.085 4.211 3.126
C4H6 1-Methylcyclopropene rCH 1.087 3.410 2.323
C4H6 1-Methylcyclopropene rCC 1.476 2.253 0.777
C4H6 1-Methylcyclopropene rCH 1.087 1.822 0.735
C4H6 1-Methylcyclopropene rCH 1.098 1.775 0.677
C4H6 1-Methylcyclopropene rCH 1.098 1.757 0.659
C4H6 1-Methylcyclopropene rCH 1.070 1.501 0.431
C4H6 1-Methylcyclopropene rCC 1.515 1.094 -0.421
C4H6 1-Methylcyclopropene rCC 1.300 1.497 0.197
CH3SO2NH2 methanesulfonamide rCN 1.207 1.677 0.470
GaP Gallium monophosphide rPGa 2.450 2.215 -0.235
Ne2 Neon diatomic rNeNe 3.100 2.994 -0.106
Ar2+ Argon diatomic cation rArAr 2.320 2.597 0.277
Ar2 Argon diatomic rArAr 3.758 4.032 0.274
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.271 0.231
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
HSSSH trisulfane rHS 1.344 2.067 0.723
B2 Boron diatomic rBB 1.590 1.469 -0.121
CaH Calcium monohydride rCaH 2.003 2.113 0.111
CaCl calcium monochloride rClCa 2.437 2.553 0.117
CaS Calcium sulfide rSCa 2.318 2.465 0.147
AlP Aluminum monophosphide rAlP 2.400 2.214 -0.186
AlP Aluminum monophosphide rAlP 2.220 2.075 -0.145
Mg2 Magnesium diatomic rMgMg 3.891 3.667 -0.224
Al2 Aluminum diatomic rAlAl 2.701 2.480 -0.221
CaC Calcium monocarbide rCCa 2.302 2.411 0.109
32 molecules.