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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/CEP-121G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.279 4.851
C5H6 1,3-Cyclopentadiene rCC 1.340 3.353 2.013
C12H8 biphenylene rCC 1.370 2.922 1.552
C12H8 biphenylene rCC 1.372 2.471 1.099
H2ONH3 Water Ammonia Dimer rNH 2.983 1.973 -1.010
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.360 0.930
Be2 Beryllium diatomic rBeBe 2.460 2.955 0.495
C4H6O2 2,3-Butanedione rCH 1.114 1.554 0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.529 0.437
Be2 Beryllium diatomic rBeBe 2.460 2.028 -0.432
Be2 Beryllium diatomic rBeBe 2.460 2.028 -0.432
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.539 0.426
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.536 0.423
Mg2 Magnesium diatomic rMgMg 3.891 4.294 0.404
Mg2 Magnesium diatomic rMgMg 3.891 4.294 0.404
C5H6 1,3-Cyclopentadiene rCC 1.460 1.087 -0.373
C4H8O2 1,3-Dioxane rCH 1.095 1.420 0.325
Al2 Aluminum diatomic rAlAl 2.701 2.985 0.284
B2 Boron diatomic rBB 1.590 1.392 -0.198
C5H6 1,3-Cyclopentadiene rCC 1.540 1.365 -0.175
NO3 Nitrogen trioxide rNO 1.238 1.402 0.164
FO Oxygen monofluoride rFO 1.354 1.509 0.155
Si2 Silicon diatomic rSiSi 2.246 2.095 -0.151
ClFO3 Perchloryl fluoride rFCl 1.598 1.744 0.146
AlN Aluminum nitride rNAl 1.786 1.645 -0.141
CH3CH2O Ethoxy radical rCC 1.521 1.403 -0.118
CH3ONO Methyl nitrite rNO 1.182 1.286 0.104
BC boron monocarbide rBC 1.491 1.390 -0.101
C12H8 biphenylene rCC 1.524 1.431 -0.093
C2 Carbon diatomic rCC 1.243 1.335 0.092
HClO4 perchloric acid rOCl 1.641 1.731 0.090
O2+ diatomic oxygen cation rOO 1.116 1.206 0.089
O2+ diatomic oxygen cation rOO 1.116 1.206 0.089
C12H8 biphenylene rCC 1.432 1.518 0.086
NaLi lithium sodium rLiNa 2.889 2.974 0.085
O2 Oxygen diatomic rOO 1.208 1.289 0.082
SO Sulfur monoxide rSO 1.481 1.562 0.081
SO Sulfur monoxide rSO 1.481 1.562 0.081
Li2 Lithium diatomic rLiLi 2.673 2.753 0.080
Li2 Lithium diatomic rLiLi 2.673 2.753 0.080
CH3ONO Methyl nitrite rNO 1.398 1.475 0.077
SO2F2 Sulfuryl fluoride rFS 1.530 1.604 0.074
CH3ONO Methyl nitrite rCO 1.437 1.511 0.074
F2SO Thionyl Fluoride rFS 1.585 1.657 0.071
HClO4 perchloric acid rOCl 1.404 1.473 0.069
P2 Phosphorus diatomic rPP 1.893 1.961 0.068
P2 Phosphorus diatomic rPP 1.893 1.961 0.068
N2O4 Dinitrogen tetroxide rNN 1.782 1.850 0.068
OClO Chlorine dioxide rClO 1.470 1.537 0.067
H2SO4 Sulfuric acid rSO 1.574 1.640 0.066
S2 Sulfur diatomic rSS 1.889 1.954 0.065
SO+ sulfur monoxide cation rOS 1.424 1.488 0.064
ClFO3 Perchloryl fluoride rClO 1.400 1.464 0.064
PO Phosphorus monoxide rPO 1.476 1.539 0.063
PF phosphorus monofluoride rPF 1.593 1.655 0.063
S2Cl2 Disulfur dichloride rSS 1.931 1.993 0.062
SSO Disulfur monoxide rSO 1.456 1.519 0.062
SO Sulfur monoxide rOS 1.500 1.562 0.062
SO Sulfur monoxide rOS 1.500 1.562 0.062
PS phosphorus sulfide rPS 1.900 1.838 -0.062
SO2 Sulfur dioxide rSO 1.432 1.493 0.061
S2+ sulfur dimer cation rSS 1.825 1.886 0.061
FNO3 Fluorine nitrate rNO 1.507 1.566 0.059
PF3 Phosphorus trifluoride rPF 1.561 1.620 0.059
B2 Boron diatomic rBB 1.590 1.531 -0.059
B2 Boron diatomic rBB 1.590 1.531 -0.059
LiCl- lithium chloride anion rLiCl 2.180 2.121 -0.059
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.059
CH3OCl methyl hypochlorite rCO 1.389 1.448 0.059
PO- phosphorus monoxide anion rOP 1.540 1.598 0.058
PCl5 Phosphorus pentachloride rPCl 2.214 2.156 -0.058
PF+ phosphorus monofluoride cation rFP 1.500 1.558 0.058
ClNO2 Nitryl chloride rNCl 1.840 1.897 0.057
BHCl2 Borane, dichloro- rBH 1.130 1.186 0.056
ClNO Nitrosyl chloride rNCl 1.975 2.031 0.056
C4N2 2-Butynedinitrile rCN 1.140 1.196 0.056
N2O Nitrous oxide rNN 1.128 1.184 0.056
SO3 Sulfur trioxide rSO 1.418 1.473 0.055
F3PO Phosphoryl fluoride rPF 1.524 1.579 0.055
SSO Disulfur monoxide rSS 1.884 1.939 0.055
C2H6O2S Dimethyl sulfone rSO 1.431 1.485 0.054
CO Carbon monoxide rCO 1.128 1.182 0.054
NS+ nitrogen sulfide cation rNS 1.440 1.494 0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.651 0.054
P2+ phosphorus dimer cation rPP 1.986 2.040 0.054
FNO Nitrosyl fluoride rNF 1.512 1.566 0.054
SF4 Sulfur tetrafluoride rSF 1.545 1.598 0.053
SF2 sulfur difluoride rSF 1.587 1.641 0.053
N2O3 Dinitrogen trioxide rNN 1.864 1.917 0.053
SOCl2 thionyl chloride rSCl 2.076 2.129 0.053
PF phosphorus monofluoride rPF 1.593 1.645 0.053
HN3 hydrogen azide rNH 0.975 1.028 0.053
SiF silicon monofluoride rSiF 1.604 1.656 0.052
BeCl2 Beryllium chloride rBeCl 1.750 1.802 0.052
C2Cl2 dichloroacetylene rCCl 1.612 1.663 0.051
O2 Oxygen diatomic rOO 1.208 1.259 0.051
SF4 Sulfur tetrafluoride rSF 1.646 1.697 0.051
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.529 -0.051
SiF2 Silicon difluoride rFSi 1.590 1.641 0.051
B2 Boron diatomic rBB 1.590 1.640 0.050
PF5 Phosphorus pentafluoride rPF 1.534 1.584 0.050
101 molecules.