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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 CCD/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.451 0.376
C2H2N2O Furazan rNO 1.373 1.474 0.101
C2H4O3 trioxolane124 rCN 1.303 2.275 0.971
C4H10O Methyl propyl ether rCC 1.530 1.100 -0.430
C4H10O Methyl propyl ether rCH 1.099 1.463 0.364
CH3OCl methyl hypochlorite rCO 1.389 1.489 0.100
CaO Calcium monoxide rOCa 1.822 2.101 0.279
C4H6 1-Methylcyclopropene rCH 1.085 4.220 3.135
C4H6 1-Methylcyclopropene rCH 1.087 3.476 2.389
C4H6 1-Methylcyclopropene rCC 1.476 2.289 0.813
C4H6 1-Methylcyclopropene rCH 1.087 1.841 0.754
C4H6 1-Methylcyclopropene rCH 1.098 1.788 0.690
C4H6 1-Methylcyclopropene rCH 1.098 1.779 0.681
C4H6 1-Methylcyclopropene rCH 1.070 1.550 0.480
C4H6 1-Methylcyclopropene rCC 1.515 1.090 -0.425
C4H6 1-Methylcyclopropene rCC 1.300 1.554 0.254
CH3SO2NH2 methanesulfonamide rCN 1.207 1.644 0.437
KCl Potassium Chloride rKCl 2.667 2.889 0.223
KH Potassium hydride rKH 2.243 2.387 0.144
O2+ diatomic oxygen cation rOO 1.116 1.223 0.107
O2 Oxygen diatomic rOO 1.208 1.311 0.104
CaBr Calcium monobromide rCaBr 2.594 2.717 0.123
LiK Lithium Potassium rLiK 3.270 3.453 0.183
GaP Gallium monophosphide rPGa 2.450 2.255 -0.195
Ne2 Neon diatomic rNeNe 3.100 3.000 -0.100
NCl nitrogen monochloride rNCl 1.611 1.719 0.108
Ar2 Argon diatomic rArAr 3.758 3.982 0.224
Ar2+ Argon diatomic cation rArAr 2.320 2.522 0.202
TiH Titanium monohydride rHTi 1.785 1.897 0.113
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.261 0.221
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.076 -0.164
HSSSH trisulfane rHS 1.344 2.065 0.722
CrH Chromium hydride rHCr 1.655 1.772 0.117
Be2 Beryllium diatomic rBeBe 2.460 4.810 2.350
CaH Calcium monohydride rCaH 2.003 2.207 0.205
S4 Sulfur tetramer rSS 2.155 2.608 0.453
TiCl Titanium Monochloride rClTi 2.265 2.365 0.101
CaS Calcium sulfide rSCa 2.318 2.597 0.279
AlP Aluminum monophosphide rAlP 2.400 2.209 -0.191
AlP Aluminum monophosphide rAlP 2.220 2.064 -0.156
Na2 Sodium diatomic rNaNa 3.079 3.181 0.102
K2 Potassium diatomic rKK 3.905 4.186 0.281
Mg2 Magnesium diatomic rMgMg 3.891 4.643 0.752
CaC Calcium monocarbide rCCa 2.302 2.465 0.163
44 molecules.