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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 CCSD(T)/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.918 -1.065
NH3NH3 Ammonia Dimer rCC 1.394 1.026 -0.368
NH3NH3 Ammonia Dimer rCC 1.394 1.026 -0.368
NH3NH3 Ammonia Dimer rCC 1.389 1.027 -0.362
NH3NH3 Ammonia Dimer rCC 1.389 1.027 -0.362
Cl2 Chlorine diatomic rClCl 1.988 2.296 0.308
CaCl calcium monochloride rClCa 2.437 2.704 0.267
IBr Iodine monobromide rBrI 2.469 2.726 0.257
CaF Calcium monofluoride rFCa 1.967 2.219 0.252
ICl Iodine monochloride rClI 2.321 2.573 0.252
S2 Sulfur diatomic rSS 1.889 2.128 0.239
ClO Monochlorine monoxide rClO 1.596 1.819 0.223
SiCl Clorosilylidyne rSiCl 2.061 2.266 0.204
SO2 Sulfur dioxide rSO 1.432 1.621 0.189
HOCl hypochlorous acid rClO 1.691 1.871 0.181
Si2 Silicon diatomic rSiSi 2.246 2.415 0.169
SO Sulfur monoxide rSO 1.481 1.644 0.162
SO Sulfur monoxide rSO 1.481 1.644 0.162
Na2 Sodium diatomic rNaNa 3.079 3.239 0.160
ClF Chlorine monofluoride rFCl 1.628 1.787 0.159
SO Sulfur monoxide rOS 1.500 1.644 0.143
SO Sulfur monoxide rOS 1.500 1.644 0.143
O2+ diatomic oxygen cation rOO 1.116 1.257 0.141
CH3Cl Methyl chloride rCCl 1.785 1.926 0.140
SiS silicon monosulfide rSiS 1.929 2.057 0.128
P2 Phosphorus diatomic rPP 1.893 2.021 0.128
PO Phosphorus monoxide rPO 1.476 1.603 0.127
O2 Oxygen diatomic rOO 1.208 1.331 0.124
AlS Aluminum sulfide rAlS 2.029 2.147 0.118
BCl boron monochloride rBCl 1.719 1.835 0.116
MgS magnesium sulfide rMgS 2.143 2.255 0.112
NaLi lithium sodium rLiNa 2.889 3.000 0.111
ClCN chlorocyanogen rCCl 1.629 1.740 0.111
NF nitrogen fluoride rNF 1.317 1.421 0.104
IF Iodine monofluoride rFI 1.910 2.004 0.095
PN Phosphorus mononitride rPN 1.491 1.583 0.092
SiO Silicon monoxide rSiO 1.510 1.597 0.087
NO2 Nitrogen dioxide rNO 1.193 1.280 0.087
CH3I methyl iodide rCI 2.136 2.222 0.086
F2 Fluorine diatomic rFF 1.412 1.497 0.085
PF phosphorus monofluoride rFP 1.593 1.677 0.084
NaH sodium hydride rNaH 1.887 1.971 0.084
HOF Hypofluorous acid rFO 1.442 1.526 0.084
CS carbon monosulfide rCS 1.535 1.617 0.082
OCS Carbonyl sulfide rCS 1.560 1.639 0.079
LiH Lithium Hydride rLiH 1.595 1.673 0.078
SiN Silicon nitride rSiN 1.575 1.651 0.076
MgH magnesium monohydride rMgH 1.730 1.799 0.070
AlH aluminum monohydride rAlH 1.648 1.715 0.067
CP Carbon monophosphide rCP 1.562 1.629 0.066
HCF Fluoromethylene rCF 1.305 1.371 0.066
HI Hydrogen iodide rHI 1.609 1.674 0.065
Li2 Lithium diatomic rLiLi 2.673 2.738 0.065
NO Nitric oxide rNO 1.154 1.218 0.065
CF Fluoromethylidyne rCF 1.276 1.340 0.064
CS2 Carbon disulfide rCS 1.554 1.617 0.063
AlO Aluminum monoxide rAlO 1.618 1.678 0.060
BeS beryllium sulfide rBeS 1.742 1.801 0.059
SiF silicon monofluoride rSiF 1.604 1.663 0.059
SiH Silylidyne rSiH 1.520 1.576 0.055
PH phosphorus monohydride rHP 1.418 1.473 0.055
BF Boron monofluoride rBF 1.267 1.320 0.053
PH phosphorus monohydride rHP 1.420 1.473 0.053
BS boron sulfide rBS 1.609 1.660 0.051
PH phosphorus monohydride rPH 1.422 1.473 0.051
65 molecules.