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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 B3PW91/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.429 0.354
C2H4O3 trioxolane124 rCN 1.303 2.251 0.948
C4H10O Methyl propyl ether rCC 1.530 1.097 -0.433
C4H10O Methyl propyl ether rCH 1.099 1.448 0.349
CaO Calcium monoxide rOCa 1.822 2.042 0.219
ZnS Zinc sulfide rSZn 2.046 1.920 -0.126
CuO Copper Monoxide rCuO 1.724 1.617 -0.107
C4H6 1-Methylcyclopropene rCH 1.085 4.207 3.122
C4H6 1-Methylcyclopropene rCH 1.087 3.433 2.346
C4H6 1-Methylcyclopropene rCC 1.476 2.271 0.795
C4H6 1-Methylcyclopropene rCH 1.087 1.839 0.752
C4H6 1-Methylcyclopropene rCH 1.098 1.784 0.686
C4H6 1-Methylcyclopropene rCH 1.098 1.768 0.670
C4H6 1-Methylcyclopropene rCH 1.070 1.531 0.461
C4H6 1-Methylcyclopropene rCC 1.515 1.090 -0.425
C4H6 1-Methylcyclopropene rCC 1.300 1.530 0.230
CH3SO2NH2 methanesulfonamide rCN 1.207 1.642 0.435
CuCl Copper monochloride rCuCl 2.051 1.903 -0.148
He2+ helium diatomic cation rHeHe 1.081 1.235 0.154
LiK Lithium Potassium rLiK 3.270 3.425 0.155
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
LiO lithium oxide rLiO 1.688 1.562 -0.126
Ne2 Neon diatomic rNeNe 3.100 3.421 0.321
Cu2 Copper diatomic rCuCu 2.220 2.323 0.103
NaO sodium monoxide rONa 2.052 1.864 -0.187
Ar2 Argon diatomic rArAr 3.758 5.948 2.190
Ar2+ Argon diatomic cation rArAr 2.320 2.611 0.291
CuF Copper monofluoride rCuF 1.745 1.597 -0.148
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.273 0.233
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
HSSSH trisulfane rHS 1.344 2.068 0.724
Be2 Beryllium diatomic rBeBe 2.460 2.574 0.114
CaH Calcium monohydride rCaH 2.003 2.170 0.167
FOO Dioxygen monofluoride radical rOO 1.200 1.330 0.130
FOO Dioxygen monofluoride radical rFO 1.649 1.541 -0.108
CaCl calcium monochloride rClCa 2.437 2.613 0.176
S4 Sulfur tetramer rSS 2.155 2.947 0.792
CaS Calcium sulfide rSCa 2.318 2.531 0.213
AlP Aluminum monophosphide rAlP 2.400 2.207 -0.193
AlP Aluminum monophosphide rAlP 2.220 2.074 -0.146
K2 Potassium diatomic rKK 3.905 4.065 0.160
Mg2 Magnesium diatomic rMgMg 3.891 3.363 -0.528
Al2 Aluminum diatomic rAlAl 2.701 2.465 -0.236
CaC Calcium monocarbide rCCa 2.302 2.447 0.145
ZnCN Zinc monocyanide rCZn 1.950 1.827 -0.123
45 molecules.