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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 PM3

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.000 -0.394
NH3NH3 Ammonia Dimer rCC 1.389 1.000 -0.389
H2ONH3 Water Ammonia Dimer rNH 2.983 1.825 -1.158
SiC silicon monocarbide rCSi 1.722 1.592 -0.129
CSe2 Carbon diselenide rCSe 1.692 1.541 -0.151
HNCS Isothiocyanic acid rCS 1.567 1.227 -0.340
HNCS Isothiocyanic acid rCN 1.207 1.500 0.294
CH3SO2NH2 methanesulfonamide rCN 1.207 1.755 0.548
CCl carbon monochloride rCCl 1.649 1.514 -0.135
LiCl lithium chloride rLiCl 2.021 1.006 -1.015
NaH sodium hydride rNaH 1.887 1.451 -0.436
NaCl Sodium Chloride rNaCl 2.361 2.122 -0.239
NaF sodium fluoride rNaF 1.926 1.325 -0.601
KH Potassium hydride rKH 2.243 2.113 -0.130
Cl2+ chlorine diatomic cation rClCl 1.892 1.994 0.102
LiF lithium fluoride rLiF 1.564 1.814 0.250
SiBr4 Silicon tetrabromide rSiBr 2.183 1.796 -0.387
CaBr Calcium monobromide rCaBr 2.594 2.785 0.192
BN boron nitride rBN 1.325 1.220 -0.105
GaP Gallium monophosphide rPGa 2.450 1.822 -0.628
SiP Silicon monophosphide rSiP 2.078 1.585 -0.492
LiO lithium oxide rLiO 1.688 1.885 0.196
C4 Carbon tetramer rCC 1.304 1.190 -0.114
P2 Phosphorus diatomic rPP 1.893 1.715 -0.179
AlS Aluminum sulfide rAlS 2.029 1.789 -0.240
PS phosphorus sulfide rPS 1.900 1.700 -0.200
BO boron monoxide rBO 1.205 1.441 0.237
GaCl3 Gallium trichloride rClGa 2.180 1.894 -0.286
SiH3Br bromosilane rSiBr 2.210 1.901 -0.309
AlCl Aluminum monochloride rAlCl 2.130 2.341 0.211
BeH beryllium monohydride rBeH 1.343 1.159 -0.184
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.190 0.159
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.401 0.361
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 1.960 -0.280
CrH Chromium hydride rHCr 1.655 0.306 -1.349
Be2 Beryllium diatomic rBeBe 2.460 2.205 -0.255
B2 Boron diatomic rBB 1.590 1.742 0.152
AlH2 aluminum dihydride rAlH 1.590 1.804 0.214
SiBr Silicon monobromide rSiBr 2.209 1.847 -0.362
GaCl Gallium monochloride rClGa 2.202 2.306 0.105
CaS Calcium sulfide rSCa 2.318 2.082 -0.236
AlP Aluminum monophosphide rAlP 2.220 1.695 -0.525
S2 Sulfur diatomic rSS 1.889 1.682 -0.207
K2 Potassium dimer rKK 3.905 3.149 -0.756
Mg2 Magnesium diatomic rMgMg 3.891 2.342 -1.548
Al2 Aluminum diatomic rAlAl 2.701 2.446 -0.256
HCS+ Thioformyl cation rCS 1.478 1.370 -0.108
ONNO NO dimer rNN 2.236 1.431 -0.805
CH2PH H2CPH rCP 1.673 1.570 -0.103
CaC Calcium monocarbide rCCa 2.302 2.010 -0.292
NaS Sodium sulfide rNaS 2.489 2.777 0.288
51 molecules.