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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 mPW1PW91/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.428 0.353
C2H4O3 trioxolane124 rCN 1.303 2.245 0.942
C4H10O Methyl propyl ether rCC 1.530 1.096 -0.434
C4H10O Methyl propyl ether rCH 1.099 1.444 0.345
CaO Calcium monoxide rOCa 1.822 2.037 0.215
ZnS Zinc sulfide rSZn 2.046 1.922 -0.124
C4H6 1-Methylcyclopropene rCH 1.085 4.200 3.115
C4H6 1-Methylcyclopropene rCH 1.087 3.426 2.339
C4H6 1-Methylcyclopropene rCC 1.476 2.268 0.792
C4H6 1-Methylcyclopropene rCH 1.087 1.836 0.749
C4H6 1-Methylcyclopropene rCH 1.098 1.782 0.684
C4H6 1-Methylcyclopropene rCH 1.098 1.765 0.667
C4H6 1-Methylcyclopropene rCH 1.070 1.528 0.458
C4H6 1-Methylcyclopropene rCC 1.515 1.088 -0.427
C4H6 1-Methylcyclopropene rCC 1.300 1.528 0.228
CH3SO2NH2 methanesulfonamide rCN 1.207 1.636 0.429
NaF sodium fluoride rNaF 1.926 1.826 -0.100
CuCl Copper monochloride rCuCl 2.051 1.903 -0.148
He2+ helium diatomic cation rHeHe 1.081 1.225 0.144
LiK Lithium Potassium rLiK 3.270 3.424 0.154
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
Ne2 Neon diatomic rNeNe 3.100 3.334 0.234
Cu2 Copper diatomic rCuCu 2.220 2.333 0.113
Ar2+ Argon diatomic cation rArAr 2.320 2.589 0.269
Ar2 Argon diatomic rArAr 3.758 3.933 0.175
H2S2 Disulfane rSS 2.056 2.157 0.101
CuF Copper monofluoride rCuF 1.745 1.596 -0.148
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.268 0.228
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
HSSSH trisulfane rHS 1.344 2.062 0.718
Be2 Beryllium diatomic rBeBe 2.460 2.596 0.136
CaH Calcium monohydride rCaH 2.003 2.167 0.165
CaCl calcium monochloride rClCa 2.437 2.608 0.171
CaS Calcium sulfide rSCa 2.318 2.527 0.209
AlP Aluminum monophosphide rAlP 2.400 2.203 -0.197
AlP Aluminum monophosphide rAlP 2.220 2.071 -0.149
K2 Potassium diatomic rKK 3.905 4.066 0.160
Mg2 Magnesium diatomic rMgMg 3.891 3.364 -0.527
Al2 Aluminum diatomic rAlAl 2.701 2.462 -0.239
CaC Calcium monocarbide rCCa 2.302 2.440 0.139
ZnCN Zinc monocyanide rCZn 1.950 1.830 -0.119
41 molecules.