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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 MP2=FULL/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.269 4.841
Be2 Beryllium diatomic rBeBe 2.460 4.214 1.754
C12H8 biphenylene rCC 1.370 2.914 1.544
C12H8 biphenylene rCC 1.372 2.468 1.096
Mg2 Magnesium diatomic rMgMg 3.891 2.959 -0.932
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.347 0.917
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
Be2 Beryllium diatomic rBeBe 2.460 2.037 -0.423
Be2 Beryllium diatomic rBeBe 2.460 2.037 -0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
Ne2 Neon dimer rNeNe 3.100 2.741 -0.359
Al2 Aluminum diatomic rAlAl 2.701 3.034 0.333
C4H8O2 1,3-Dioxane rCH 1.095 1.405 0.310
Al2 Aluminum diatomic rAlAl 2.701 2.494 -0.207
B2 Boron diatomic rBB 1.590 1.407 -0.183
Si2 Silicon diatomic rSiSi 2.246 2.093 -0.153
NO3 Nitrogen trioxide rNO 1.238 1.388 0.151
FO Oxygen monofluoride rFO 1.354 1.501 0.147
CH3CH2O Ethoxy radical rCC 1.521 1.382 -0.139
ClNO2 Nitryl chloride rNCl 1.840 1.975 0.135
Na2 Sodium diatomic rNaNa 3.079 3.209 0.130
AlN Aluminum nitride rNAl 1.786 1.657 -0.129
BC boron monocarbide rBC 1.491 1.391 -0.100
Li2 Lithium diatomic rLiLi 2.673 2.772 0.099
C12H8 biphenylene rCC 1.524 1.430 -0.094
NaLi lithium sodium rLiNa 2.889 2.982 0.093
C2 Carbon diatomic rCC 1.243 1.334 0.092
ClNO Nitrosyl chloride rNCl 1.975 2.064 0.089
SO Sulfur monoxide rSO 1.481 1.566 0.085
SO Sulfur monoxide rSO 1.481 1.566 0.085
SeO Selenium monoxide rSeO 1.639 1.724 0.084
C12H8 biphenylene rCC 1.432 1.515 0.083
SO2F2 Sulfuryl fluoride rFS 1.530 1.607 0.077
HClO4 perchloric acid rOCl 1.641 1.714 0.073
SOCl2 thionyl chloride rSCl 2.076 2.148 0.072
AsN Arsenic mononitride rNAs 1.618 1.688 0.069
N2O3 Dinitrogen trioxide rNN 1.864 1.932 0.068
F2SO Thionyl Fluoride rFS 1.585 1.653 0.067
BrF5 bromine pentafluoride rFBr 1.689 1.756 0.067
SO+ sulfur monoxide cation rOS 1.424 1.490 0.066
SO Sulfur monoxide rOS 1.500 1.566 0.066
SO Sulfur monoxide rOS 1.500 1.566 0.066
AlO Aluminum monoxide rAlO 1.618 1.684 0.066
BHCl2 Borane, dichloro- rBH 1.130 1.196 0.066
AlN Aluminum nitride rNAl 1.786 1.851 0.065
PS phosphorus sulfide rPS 1.900 1.836 -0.064
SiF2 Silicon difluoride rFSi 1.590 1.654 0.064
S2 Sulfur diatomic rSS 1.889 1.953 0.064
PF+ phosphorus monofluoride cation rFP 1.500 1.563 0.062
S2Cl2 Disulfur dichloride rSS 1.931 1.993 0.062
PO- phosphorus monoxide anion rOP 1.540 1.601 0.061
SiF silicon monofluoride rSiF 1.604 1.666 0.061
SO2 Sulfur dioxide rSO 1.432 1.493 0.061
ClF3 Chlorine trifluoride rFCl 1.597 1.657 0.060
SSO Disulfur monoxide rSO 1.456 1.516 0.060
PF3 Phosphorus trifluoride rPF 1.561 1.620 0.059
Si2 Silicon diatomic rSiSi 2.246 2.187 -0.059
S2+ sulfur dimer cation rSS 1.825 1.884 0.059
B2 Boron diatomic rBB 1.590 1.648 0.058
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
PN Phosphorus mononitride rPN 1.491 1.549 0.058
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.522 -0.058
OClO Chlorine dioxide rClO 1.470 1.527 0.057
SF4 Sulfur tetrafluoride rSF 1.545 1.602 0.057
SiH3F monofluorosilane rSiF 1.595 1.652 0.057
SSO Disulfur monoxide rSS 1.884 1.941 0.057
AlF Aluminum monofluoride rAlF 1.654 1.710 0.056
SO Sulfur monoxide rSO 1.481 1.537 0.056
SO Sulfur monoxide rSO 1.481 1.537 0.056
SO Sulfur monoxide rSO 1.481 1.537 0.056
SO Sulfur monoxide rSO 1.481 1.537 0.056
PF phosphorus monofluoride rPF 1.593 1.648 0.056
HCO Formyl radical rCH 1.080 1.135 0.055
Li2O dilithium oxide rLiO 1.606 1.661 0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
SF2 sulfur difluoride rSF 1.587 1.641 0.054
P2 Phosphorus diatomic rPP 1.893 1.947 0.053
P2 Phosphorus diatomic rPP 1.893 1.947 0.053
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.347 -0.053
HN3 hydrogen azide rNH 0.975 1.028 0.053
HClO4 perchloric acid rOCl 1.404 1.456 0.052
NS+ nitrogen sulfide cation rNS 1.440 1.492 0.052
SO3 Sulfur trioxide rSO 1.418 1.469 0.052
GaCl3 Gallium trichloride rClGa 2.180 2.128 -0.052
BrF3 Bromine trifluoride rFBr 1.721 1.773 0.052
SiO Silicon monoxide rSiO 1.510 1.561 0.052
ClF Chlorine monofluoride rFCl 1.628 1.679 0.051
O2 Oxygen diatomic rOO 1.208 1.258 0.050
As2 Arsenic diatomic rAsAs 2.103 2.153 0.050
AlF3 Aluminum trifluoride rAlF 1.630 1.680 0.050
AlF3 Aluminum trifluoride rAlF 1.630 1.680 0.050
93 molecules.