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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 HF/6-31G**

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 2.161 0.858
C4H10O Methyl propyl ether rCC 1.530 1.087 -0.443
C4H10O Methyl propyl ether rCH 1.099 1.392 0.293
CaO Calcium monoxide rOCa 1.822 2.030 0.208
C4H6 1-Methylcyclopropene rCH 1.085 4.182 3.097
C4H6 1-Methylcyclopropene rCH 1.087 3.410 2.323
C4H6 1-Methylcyclopropene rCC 1.476 2.245 0.769
C4H6 1-Methylcyclopropene rCH 1.087 1.807 0.720
C4H6 1-Methylcyclopropene rCH 1.098 1.764 0.666
C4H6 1-Methylcyclopropene rCH 1.098 1.750 0.652
C4H6 1-Methylcyclopropene rCC 1.515 1.085 -0.430
C4H6 1-Methylcyclopropene rCH 1.070 1.496 0.426
C4H6 1-Methylcyclopropene rCC 1.300 1.495 0.195
CH3SO2NH2 methanesulfonamide rCN 1.207 1.646 0.439
KCl Potassium Chloride rKCl 2.667 2.771 0.104
FNO Nitrosyl fluoride rNF 1.512 1.383 -0.129
FNO3 Fluorine nitrate rNO 1.507 1.385 -0.122
FNO2 Nitryl fluoride rNF 1.467 1.344 -0.124
CaBr Calcium monobromide rCaBr 2.594 2.715 0.122
N2O4 Dinitrogen tetroxide rNN 1.782 1.580 -0.202
N2O3 Dinitrogen trioxide rNN 1.864 1.580 -0.284
LiK Lithium Potassium rLiK 3.270 3.507 0.237
VO Vanadium monoxide rVO 1.589 1.719 0.129
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
Ne2 Neon diatomic rNeNe 3.100 2.686 -0.414
NaLi lithium sodium rLiNa 2.889 2.999 0.110
NaO sodium monoxide rONa 2.052 1.924 -0.127
Ar2 Argon diatomic rArAr 3.758 4.527 0.769
Ar2+ Argon diatomic cation rArAr 2.320 2.515 0.195
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.103
SeO3 selenium trioxide rSeO 1.688 1.564 -0.123
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.288 0.248
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.083 -0.157
HSSSH trisulfane rHS 1.344 2.062 0.718
CrH Chromium hydride rHCr 1.655 1.812 0.157
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
Be2 Beryllium diatomic rBeBe 2.460 4.615 2.155
CaH Calcium monohydride rCaH 2.003 2.122 0.120
CaCl calcium monochloride rClCa 2.437 2.583 0.146
S4 Sulfur tetramer rSS 2.155 1.988 -0.167
CaS Calcium sulfide rSCa 2.318 2.482 0.164
AlP Aluminum monophosphide rAlP 2.400 2.269 -0.131
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
K2 Potassium diatomic rKK 3.905 4.204 0.299
Mg2 Magnesium diatomic rMgMg 3.891 2.524 -1.366
Al2 Aluminum diatomic rAlAl 2.701 2.539 -0.162
CaC Calcium monocarbide rCCa 2.302 2.412 0.111
49 molecules.