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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-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.331 4.903
C5H6 1,3-Cyclopentadiene rCC 1.340 3.382 2.042
Be2 Beryllium diatomic rBeBe 2.460 4.285 1.825
C12H8 biphenylene rCC 1.370 2.954 1.584
C12H8 biphenylene rCC 1.372 2.497 1.125
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.366 0.936
Mg2 Magnesium diatomic rMgMg 3.891 4.440 0.550
C4H6O2 2,3-Butanedione rCH 1.114 1.562 0.448
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.538 0.446
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.547 0.434
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.545 0.432
Be2 Beryllium diatomic rBeBe 2.460 2.084 -0.376
Be2 Beryllium diatomic rBeBe 2.460 2.084 -0.376
C5H6 1,3-Cyclopentadiene rCC 1.460 1.094 -0.366
C4H8O2 1,3-Dioxane rCH 1.095 1.422 0.327
Na2 Sodium diatomic rNaNa 3.079 3.404 0.325
Al2 Aluminum diatomic rAlAl 2.701 2.983 0.282
Li2 Lithium diatomic rLiLi 2.673 2.938 0.265
Li2 Lithium diatomic rLiLi 2.673 2.937 0.264
NO3 Nitrogen trioxide rNO 1.238 1.405 0.167
C5H6 1,3-Cyclopentadiene rCC 1.540 1.383 -0.157
FO Oxygen monofluoride rFO 1.354 1.508 0.154
NaLi lithium sodium rLiNa 2.889 3.037 0.148
ClFO3 Perchloryl fluoride rFCl 1.598 1.745 0.147
B2 Boron diatomic rBB 1.590 1.446 -0.144
AlN Aluminum nitride rNAl 1.786 1.647 -0.139
LiF lithium fluoride rLiF 1.564 1.701 0.137
Si2 Silicon diatomic rSiSi 2.246 2.113 -0.133
LiO lithium oxide rLiO 1.688 1.816 0.128
C2 Carbon diatomic rCC 1.243 1.361 0.119
CH3CH2O Ethoxy radical rCC 1.521 1.406 -0.115
O2+ diatomic oxygen cation rOO 1.116 1.215 0.098
O2+ diatomic oxygen cation rOO 1.116 1.215 0.098
C12H8 biphenylene rCC 1.432 1.527 0.095
HClO4 perchloric acid rOCl 1.641 1.736 0.095
BC boron monocarbide rBC 1.491 1.400 -0.091
C2F2 difluoroacetylene rCC 1.187 1.277 0.090
NaCl Sodium Chloride rNaCl 2.361 2.449 0.089
LiCl lithium chloride rLiCl 2.021 2.108 0.087
B2 Boron diatomic rBB 1.590 1.676 0.086
O2 Oxygen diatomic rOO 1.208 1.293 0.085
SO Sulfur monoxide rSO 1.481 1.563 0.082
SO Sulfur monoxide rSO 1.481 1.563 0.082
C12H8 biphenylene rCC 1.524 1.444 -0.080
P2 Phosphorus diatomic rPP 1.893 1.973 0.079
P2 Phosphorus diatomic rPP 1.893 1.973 0.079
C4N2 2-Butynedinitrile rCC 1.190 1.269 0.079
SO2F2 Sulfuryl fluoride rFS 1.530 1.606 0.076
NaF sodium fluoride rNaF 1.926 1.999 0.073
F2SO Thionyl Fluoride rFS 1.585 1.658 0.072
N2O Nitrous oxide rNN 1.128 1.200 0.072
HClO4 perchloric acid rOCl 1.404 1.475 0.071
OClO Chlorine dioxide rClO 1.470 1.540 0.071
H2SO4 Sulfuric acid rSO 1.574 1.644 0.070
C4N2 2-Butynedinitrile rCN 1.140 1.209 0.069
S2Cl2 Disulfur dichloride rSS 1.931 2.000 0.069
LiOH lithium hydroxide rLiO 1.582 1.650 0.068
MgF Magnesium monofluoride rMgF 1.750 1.818 0.068
ClFO3 Perchloryl fluoride rClO 1.400 1.467 0.067
S2 Sulfur diatomic rSS 1.889 1.956 0.066
SO+ sulfur monoxide cation rOS 1.424 1.489 0.065
C3 carbon trimer rCC 1.277 1.342 0.065
C3 carbon trimer rCC 1.277 1.342 0.065
C3 carbon trimer rCC 1.277 1.342 0.065
SSO Disulfur monoxide rSO 1.456 1.520 0.064
C2 Carbon diatomic rCC 1.243 1.306 0.063
SO Sulfur monoxide rOS 1.500 1.563 0.063
SO Sulfur monoxide rOS 1.500 1.563 0.063
BHCl2 Borane, dichloro- rBH 1.130 1.193 0.063
S2+ sulfur dimer cation rSS 1.825 1.887 0.062
N2 Nitrogen diatomic rNN 1.098 1.160 0.062
N2 Nitrogen diatomic rNN 1.098 1.160 0.062
SO2 Sulfur dioxide rSO 1.432 1.494 0.062
NO+ nitric oxide cation rNO 1.066 1.127 0.062
PF phosphorus monofluoride rPF 1.593 1.654 0.062
C4H6 1-Methylcyclopropene rCC 1.476 1.537 0.061
CO Carbon monoxide rCO 1.128 1.189 0.061
CH3OCl methyl hypochlorite rCO 1.389 1.449 0.060
SSO Disulfur monoxide rSS 1.884 1.944 0.060
C3O2 Carbon suboxide rCC 1.251 1.311 0.060
C4H2 Diacetylene rCC 1.205 1.264 0.059
B2 Boron diatomic rBB 1.590 1.649 0.059
B2 Boron diatomic rBB 1.590 1.649 0.059
PF3 Phosphorus trifluoride rPF 1.561 1.620 0.059
P2+ phosphorus dimer cation rPP 1.986 2.044 0.058
HN3 hydrogen azide rNH 0.975 1.033 0.058
Li2O dilithium oxide rLiO 1.606 1.663 0.057
NS+ nitrogen sulfide cation rNS 1.440 1.497 0.057
FNO3 Fluorine nitrate rNO 1.507 1.564 0.057
PO- phosphorus monoxide anion rOP 1.540 1.597 0.057
O2 Oxygen diatomic rOO 1.208 1.264 0.056
HCCCN Cyanoacetylene rCC 1.206 1.262 0.056
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.207 1.263 0.056
PS phosphorus sulfide rPS 1.900 1.845 -0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
SO3 Sulfur trioxide rSO 1.418 1.473 0.055
SF4 Sulfur tetrafluoride rSF 1.545 1.600 0.055
C2H6O2S Dimethyl sulfone rSO 1.431 1.486 0.055
F3PO Phosphoryl fluoride rPF 1.524 1.578 0.054
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCC 1.317 1.372 0.054
N2O4 Dinitrogen tetroxide rNN 1.782 1.836 0.054
C2H2 Acetylene rCC 1.203 1.257 0.054
NCl nitrogen monochloride rNCl 1.611 1.665 0.054
SF2 sulfur difluoride rSF 1.587 1.641 0.054
PCl5 Phosphorus pentachloride rPCl 2.214 2.161 -0.053
C6H5CCH phenylacetylene rCC 1.208 1.262 0.053
HCO Formyl radical rCH 1.080 1.133 0.053
PF+ phosphorus monofluoride cation rFP 1.500 1.553 0.053
CH3CCH propyne rCC 1.207 1.260 0.052
C2Cl2 dichloroacetylene rCCl 1.612 1.664 0.052
CH3CH(CH3)ONO Iso-propyl nitrite rNO 1.170 1.222 0.052
C2N2 Cyanogen rCN 1.154 1.206 0.052
HCNO fulminic acid rHC 1.027 1.079 0.052
C12H8 biphenylene rCC 1.370 1.421 0.051
PF phosphorus monofluoride rPF 1.593 1.644 0.051
C2H3N3 1H-1,2,4-Triazole rCN 1.305 1.356 0.051
HCCF Fluoroacetylene rCC 1.198 1.249 0.051
Cl3PO Phosphoryl chloride rPCl 1.989 2.040 0.051
HClO4 perchloric acid rOCl 1.414 1.464 0.050
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.080 0.050
HN3 hydrogen azide rNN 1.133 1.183 0.050
SOCl2 thionyl chloride rSCl 2.076 2.126 0.050
C5H6 Cyclopropylacetylene rCC 1.211 1.261 0.050
C3O2 Carbon suboxide rCO 1.146 1.196 0.050
124 molecules.