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IV.D.7. (XVIII.A.2.)

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 QCISD/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.284 4.856
Be2 Beryllium diatomic rBeBe 2.460 4.989 2.529
H2SO4 Sulfuric acid rOH 0.970 2.832 1.862
C12H8 biphenylene rCC 1.370 2.916 1.546
Mg2 Magnesium diatomic rMgMg 3.891 5.409 1.519
Mg2 Magnesium diatomic rMgMg 3.891 5.409 1.519
C12H8 biphenylene rCC 1.372 2.468 1.096
H2ONH3 Water Ammonia Dimer rNH 2.983 2.027 -0.956
C4H6O2 2,3-Butanedione rCH 1.114 1.550 0.436
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.527 0.435
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.536 0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.533 0.420
Be2 Beryllium diatomic rBeBe 2.460 2.048 -0.412
Al2 Aluminum diatomic rAlAl 2.701 2.327 -0.374
Ne2 Neon dimer rNeNe 3.100 2.752 -0.348
Al2 Aluminum diatomic rAlAl 2.701 3.039 0.338
C4H8O2 1,3-Dioxane rCH 1.095 1.406 0.311
CH3CH2O Ethoxy radical rCC 1.521 1.384 -0.137
Si2 Silicon diatomic rSiSi 2.246 2.114 -0.132
Na2 Sodium diatomic rNaNa 3.079 3.205 0.126
CO Carbon monoxide rCO 1.128 1.221 0.093
C2 Carbon diatomic rCC 1.243 1.335 0.092
C12H8 biphenylene rCC 1.432 1.523 0.091
C12H8 biphenylene rCC 1.524 1.436 -0.088
N2O3 Dinitrogen trioxide rNN 1.864 1.783 -0.081
NaLi lithium sodium rLiNa 2.889 2.968 0.079
B2 Boron diatomic rBB 1.590 1.667 0.077
BrO Bromine monoxide rOBr 1.718 1.790 0.073
PF+ phosphorus monofluoride cation rFP 1.500 1.569 0.069
BHCl2 Borane, dichloro- rBH 1.130 1.198 0.068
OClO Chlorine dioxide rClO 1.470 1.538 0.068
SO2F2 Sulfuryl fluoride rFS 1.530 1.598 0.068
NCl nitrogen monochloride rNCl 1.611 1.677 0.066
SiF2 Silicon difluoride rFSi 1.590 1.655 0.065
SiF silicon monofluoride rSiF 1.604 1.669 0.065
HClO4 perchloric acid rOCl 1.404 1.467 0.063
BeCl2 Beryllium chloride rBeCl 1.750 1.813 0.063
AlO Aluminum monoxide rAlO 1.618 1.681 0.063
LiCl lithium chloride rLiCl 2.021 2.083 0.062
BrF5 bromine pentafluoride rFBr 1.689 1.751 0.062
BN boron nitride rBN 1.325 1.264 -0.061
BN boron nitride rBN 1.325 1.264 -0.061
PF phosphorus monofluoride rPF 1.593 1.654 0.061
SOCl2 thionyl chloride rSCl 2.076 2.136 0.060
LiBr Lithium Bromide rLiBr 2.170 2.231 0.060
SCl sulfur monochloride rSCl 1.975 2.035 0.060
SCl sulfur monochloride rSCl 1.975 2.035 0.060
MgO magnesium oxide rMgO 1.749 1.809 0.060
AlN Aluminum nitride rNAl 1.786 1.846 0.059
SO Sulfur monoxide rSO 1.481 1.540 0.059
SO Sulfur monoxide rSO 1.481 1.540 0.059
SiH3F monofluorosilane rSiF 1.595 1.653 0.058
HCO Formyl radical rCH 1.080 1.138 0.058
F2SO Thionyl Fluoride rFS 1.585 1.643 0.058
Cl2 Chlorine diatomic rClCl 1.988 2.046 0.058
PF phosphorus monofluoride rPF 1.593 1.650 0.058
Cl2 Chlorine diatomic rClCl 1.988 2.045 0.058
H2SO4 Sulfuric acid rSO 1.574 1.631 0.057
PO- phosphorus monoxide anion rOP 1.540 1.596 0.056
ClF Chlorine monofluoride rFCl 1.628 1.685 0.056
SF2 sulfur difluoride rSF 1.587 1.644 0.056
BeO beryllium oxide rBeO 1.331 1.387 0.056
BeO beryllium oxide rBeO 1.331 1.387 0.056
SF Monosulfur monofluoride rSF 1.599 1.655 0.056
SF4 Sulfur tetrafluoride rSF 1.545 1.601 0.056
ClS2 Sulfur chloride rSCl 2.071 2.127 0.056
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
S2 Sulfur diatomic rSS 1.889 1.945 0.055
HClO4 perchloric acid rOCl 1.641 1.696 0.055
AlF Aluminum monofluoride rAlF 1.654 1.710 0.055
PCl phosphorus chloride rPCl 2.018 2.072 0.055
BrCl Bromine monochloride rClBr 2.136 2.190 0.054
FO2 Dioxygen monofluoride rFO 1.649 1.596 -0.053
HN3 hydrogen azide rNH 0.975 1.028 0.053
SCl2 Sulfur dichloride rSCl 2.014 2.067 0.053
AlCl Aluminum monochloride rAlCl 2.130 2.183 0.052
SCl2 Sulfur dichloride rSCl 2.014 2.066 0.052
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.090 0.052
Li2O dilithium oxide rLiO 1.606 1.658 0.052
Br2 Bromine diatomic rBrBr 2.281 2.333 0.052
ClO Monochlorine monoxide rClO 1.596 1.648 0.052
ClO Monochlorine monoxide rClO 1.596 1.648 0.052
CaH Calcium monohydride rHCa 2.003 2.054 0.051
BeF Beryllium monofluoride rBeF 1.361 1.412 0.051
C2Cl2 dichloroacetylene rCCl 1.612 1.663 0.051
AlN Aluminum nitride rNAl 1.786 1.735 -0.051
NO3 Nitrogen trioxide rNO 1.238 1.289 0.051
SiCl Clorosilylidyne rSiCl 2.061 2.112 0.050
BrF Bromine monofluoride rFBr 1.759 1.809 0.050
90 molecules.