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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 PBEPBE/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.427 0.352
C2H4O3 trioxolane124 rCN 1.303 2.200 0.897
C4H10O Methyl propyl ether rCC 1.530 1.110 -0.420
C4H10O Methyl propyl ether rCH 1.099 1.413 0.314
SO2F2 Sulfuryl fluoride rFS 1.530 1.635 0.105
C4H6 1-Methylcyclopropene rCH 1.085 4.260 3.175
C4H6 1-Methylcyclopropene rCH 1.087 3.441 2.354
C4H6 1-Methylcyclopropene rCC 1.476 2.283 0.807
C4H6 1-Methylcyclopropene rCH 1.087 1.855 0.768
C4H6 1-Methylcyclopropene rCH 1.098 1.802 0.704
C4H6 1-Methylcyclopropene rCH 1.098 1.778 0.680
C4H6 1-Methylcyclopropene rCH 1.070 1.519 0.449
C4H6 1-Methylcyclopropene rCC 1.515 1.110 -0.405
C4H6 1-Methylcyclopropene rCC 1.300 1.518 0.218
CH3SO2NH2 methanesulfonamide rCN 1.207 1.739 0.533
HClO4 perchloric acid rOCl 1.641 1.763 0.122
ClFO3 Perchloryl fluoride rFCl 1.598 1.739 0.141
BrF5 bromine pentafluoride rFBr 1.689 1.790 0.101
ClF3 Chlorine trifluoride rFCl 1.597 1.700 0.103
GaP Gallium monophosphide rPGa 2.450 2.260 -0.190
Ne2 Neon diatomic rNeNe 3.100 2.556 -0.544
Ne2+ Neon diatomic cation rNeNe 1.765 1.914 0.149
ClOOCl Dichlorine dioxide rOCl 1.704 1.970 0.266
ClOOCl Dichlorine dioxide rOO 1.426 1.244 -0.182
NaO sodium monoxide rONa 2.052 1.944 -0.108
Ar2+ Argon diatomic cation rArAr 2.320 2.663 0.343
ClNO2 Nitryl chloride rNCl 1.840 1.972 0.132
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.322 0.282
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.117 -0.123
HSSSH trisulfane rHS 1.344 2.104 0.761
FSN Thiazyl fluoride rFS 1.643 1.746 0.103
S4 Sulfur tetramer rSS 2.155 2.412 0.257
AlP Aluminum monophosphide rAlP 2.400 2.243 -0.157
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
Mg2 Magnesium diatomic rMgMg 3.891 3.500 -0.391
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.735 0.132
Al2 Aluminum diatomic rAlAl 2.701 2.505 -0.197
37 molecules.