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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/aug-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 2.336 0.906
Mg2 Magnesium diatomic rMgMg 3.891 3.385 -0.506
Mg2 Magnesium diatomic rMgMg 3.891 3.385 -0.506
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
C4H6O2 2,3-Butanedione rCH 1.114 1.532 0.418
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.501 0.409
ONNO NO dimer rNN 2.236 1.828 -0.408
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.513 0.400
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.510 0.397
Al2 Aluminum diatomic rAlAl 2.701 3.049 0.348
C4H8O2 1,3-Dioxane rCH 1.095 1.394 0.299
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
Al2 Aluminum diatomic rAlAl 2.701 2.475 -0.226
B2 Boron diatomic rBB 1.590 1.387 -0.203
CH3CH2O Ethoxy radical rCC 1.521 1.322 -0.199
Si2 Silicon diatomic rSiSi 2.246 2.063 -0.183
Na2 Sodium diatomic rNaNa 3.079 2.970 -0.108
ClFO3 Perchloryl fluoride rFCl 1.598 1.706 0.108
AlN Aluminum nitride rNAl 1.786 1.682 -0.105
C12H8 biphenylene rCC 1.524 1.421 -0.103
Na2Cl2 Disodium dichloride rNaCl 2.584 2.498 -0.086
CO Carbon monoxide rCO 1.128 1.210 0.082
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.500 -0.080
CH3O Methoxy radical rCO 1.405 1.326 -0.079
SO2F2 Sulfuryl fluoride rFS 1.530 1.609 0.079
HClO4 perchloric acid rOCl 1.641 1.718 0.077
CH3CHNOH Acetaldoxime rCC 1.550 1.475 -0.075
C2 Carbon diatomic rCC 1.243 1.318 0.075
BHCl2 Borane, dichloro- rBH 1.130 1.204 0.074
HClO4 perchloric acid rOCl 1.404 1.478 0.074
PCl5 Phosphorus pentachloride rPCl 2.214 2.142 -0.072
F2SO Thionyl Fluoride rFS 1.585 1.656 0.071
GaCl3 Gallium trichloride rClGa 2.180 2.110 -0.071
ClFO3 Perchloryl fluoride rClO 1.400 1.467 0.067
C5H10 2-Pentene, (E)- rCC 1.576 1.509 -0.067
HCO Formyl radical rCH 1.080 1.145 0.065
C12H8 biphenylene rCC 1.432 1.496 0.064
PF+ phosphorus monofluoride cation rFP 1.500 1.565 0.064
OClO Chlorine dioxide rClO 1.470 1.534 0.064
SF4 Sulfur tetrafluoride rSF 1.545 1.609 0.064
HPO HPO rPH 1.433 1.497 0.064
Be2 Beryllium diatomic rBeBe 2.460 2.398 -0.062
PF3 Phosphorus trifluoride rPF 1.561 1.623 0.062
H2SO4 Sulfuric acid rSO 1.574 1.635 0.061
LiCl- lithium chloride anion rLiCl 2.180 2.120 -0.060
SiF2 Silicon difluoride rFSi 1.590 1.650 0.060
Ne2+ Neon dimer cation rNeNe 1.765 1.824 0.059
BrF5 bromine pentafluoride rFBr 1.689 1.748 0.059
C2H6O2S Dimethyl sulfone rSO 1.431 1.490 0.059
SiF silicon monofluoride rSiF 1.604 1.662 0.058
F3PO Phosphoryl fluoride rPF 1.524 1.582 0.058
HN3 hydrogen azide rNH 0.975 1.031 0.056
SO2 Sulfur dioxide rSO 1.432 1.488 0.056
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
SO3 Sulfur trioxide rSO 1.418 1.472 0.055
C6H5NH2 aniline rCN 1.431 1.376 -0.055
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.495 -0.055
SiH3F monofluorosilane rSiF 1.595 1.649 0.055
ClF3 Chlorine trifluoride rFCl 1.597 1.651 0.054
C5H6 1,3-Cyclopentadiene rCC 1.540 1.486 -0.054
S2Cl2 Disulfur dichloride rSCl 2.057 2.111 0.054
B2 Boron diatomic rBB 1.590 1.536 -0.054
B2 Boron diatomic rBB 1.590 1.536 -0.054
HClO4 perchloric acid rOCl 1.414 1.467 0.053
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.352 -0.053
C4F6 perfluorobutadiene rCC 1.488 1.435 -0.053
BN boron nitride rBN 1.325 1.272 -0.053
BN boron nitride rBN 1.325 1.272 -0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
PF phosphorus monofluoride rPF 1.593 1.646 0.053
ClS2 Sulfur chloride rSCl 2.071 2.123 0.052
AlCl Aluminum monochloride rAlCl 2.130 2.182 0.052
HCNO fulminic acid rHC 1.027 1.078 0.051
SSO Disulfur monoxide rSO 1.456 1.507 0.051
F2SO Thionyl Fluoride rOS 1.413 1.464 0.051
NaLi lithium sodium rLiNa 2.889 2.838 -0.051
PF5 Phosphorus pentafluoride rPF 1.534 1.584 0.050
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.510 -0.050
AlH+ aluminum monohydride cation rHAl 1.602 1.652 0.050
CH3SOCH3 Dimethyl sulfoxide rCH 1.054 1.104 0.050
83 molecules.