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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 LSDA/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.214 4.786
C12H8 biphenylene rCC 1.370 2.887 1.517
C12H8 biphenylene rCC 1.372 2.447 1.075
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.332 0.902
Ne2 Neon dimer rNeNe 3.100 2.369 -0.731
Mg2 Magnesium diatomic rMgMg 3.891 3.385 -0.505
Mg2 Magnesium diatomic rMgMg 3.891 3.385 -0.505
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
C4H6O2 2,3-Butanedione rCH 1.114 1.533 0.419
C4H6O2 2,3-Butanedione rCH 1.114 1.530 0.416
C4H6O2 2,3-Butanedione rCH 1.114 1.530 0.416
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.502 0.410
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.512 0.399
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.509 0.396
Al2 Aluminum diatomic rAlAl 2.701 3.068 0.367
ONNO NO dimer rNN 2.236 1.881 -0.355
C4H8O2 1,3-Dioxane rCH 1.095 1.391 0.296
Al2 Aluminum diatomic rAlAl 2.701 2.474 -0.227
B2 Boron diatomic rBB 1.590 1.388 -0.202
CH3CH2O Ethoxy radical rCC 1.521 1.319 -0.202
Si2 Silicon diatomic rSiSi 2.246 2.063 -0.183
AlN Aluminum nitride rNAl 1.786 1.679 -0.108
C12H8 biphenylene rCC 1.524 1.421 -0.103
Na2 Sodium diatomic rNaNa 3.079 2.978 -0.101
ClFO3 Perchloryl fluoride rFCl 1.598 1.692 0.094
CO Carbon monoxide rCO 1.128 1.213 0.085
CH3O Methoxy radical rCO 1.405 1.322 -0.083
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.502 -0.078
BHCl2 Borane, dichloro- rBH 1.130 1.208 0.078
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
C2 Carbon diatomic rCC 1.243 1.318 0.076
CH3CHNOH Acetaldoxime rCC 1.550 1.475 -0.075
SO2F2 Sulfuryl fluoride rFS 1.530 1.605 0.075
PCl5 Phosphorus pentachloride rPCl 2.214 2.140 -0.074
Na2Cl2 Disodium dichloride rNaCl 2.584 2.512 -0.072
ClNO2 Nitryl chloride rNCl 1.840 1.912 0.072
HPO HPO rPH 1.433 1.505 0.072
HCO Formyl radical rCH 1.080 1.151 0.071
GaCl3 Gallium trichloride rClGa 2.180 2.110 -0.070
HClO4 perchloric acid rOCl 1.404 1.473 0.069
C5H10 2-Pentene, (E)- rCC 1.576 1.508 -0.068
BrF5 bromine pentafluoride rFBr 1.689 1.755 0.066
HClO4 perchloric acid rOCl 1.641 1.706 0.065
Ne2+ Neon dimer cation rNeNe 1.765 1.830 0.065
ClF3 Chlorine trifluoride rFCl 1.597 1.662 0.065
C12H8 biphenylene rCC 1.432 1.496 0.064
OClO Chlorine dioxide rClO 1.470 1.533 0.064
PF+ phosphorus monofluoride cation rFP 1.500 1.563 0.063
SF4 Sulfur tetrafluoride rSF 1.545 1.608 0.063
ClFO3 Perchloryl fluoride rClO 1.400 1.462 0.062
Be2 Beryllium diatomic rBeBe 2.460 2.398 -0.062
F2SO Thionyl Fluoride rFS 1.585 1.647 0.061
H2SO4 Sulfuric acid rSO 1.574 1.633 0.059
HN3 hydrogen azide rNH 0.975 1.033 0.058
SiF2 Silicon difluoride rFSi 1.590 1.648 0.058
F3PO Phosphoryl fluoride rPF 1.524 1.582 0.058
PO- phosphorus monoxide anion rOP 1.540 1.597 0.057
PF3 Phosphorus trifluoride rPF 1.561 1.617 0.056
C6H5NH2 aniline rCN 1.431 1.375 -0.056
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.350 -0.055
ClS2 Sulfur chloride rSCl 2.071 2.126 0.055
C5H6 1,3-Cyclopentadiene rCC 1.540 1.486 -0.054
CH2 Methylene rCH 1.085 1.139 0.054
CH2 Methylene rCH 1.085 1.139 0.054
CH2 Methylene rCH 1.085 1.139 0.054
CH2 Methylene rCH 1.085 1.139 0.054
C5H12O Butane, 1-methoxy- rCO 1.448 1.394 -0.054
C4F6 perfluorobutadiene rCC 1.488 1.434 -0.054
S2Cl2 Disulfur dichloride rSCl 2.057 2.111 0.054
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.496 -0.054
BrF3 Bromine trifluoride rFBr 1.721 1.775 0.054
SOCl2 thionyl chloride rSCl 2.076 2.130 0.054
C4F6 perfluorobutadiene rCC 1.488 1.434 -0.054
HCNO fulminic acid rHC 1.027 1.080 0.053
SiF silicon monofluoride rSiF 1.604 1.658 0.053
AlH+ aluminum monohydride cation rHAl 1.602 1.655 0.053
CH3SOCH3 Dimethyl sulfoxide rCH 1.054 1.107 0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
SO2 Sulfur dioxide rSO 1.432 1.485 0.053
SO3 Sulfur trioxide rSO 1.418 1.470 0.053
PF5 Phosphorus pentafluoride rPF 1.534 1.587 0.053
B2 Boron diatomic rBB 1.590 1.538 -0.052
B2 Boron diatomic rBB 1.590 1.538 -0.052
C2H6O2S Dimethyl sulfone rSO 1.431 1.483 0.052
SiF4 Silicon tetrafluoride rSiF 1.554 1.605 0.051
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.510 -0.050
BN boron nitride rBN 1.325 1.275 -0.050
BN boron nitride rBN 1.325 1.275 -0.050
88 molecules.