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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/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.313 4.885
Be2 Beryllium diatomic rBeBe 2.460 4.211 1.751
C12H8 biphenylene rCC 1.370 2.918 1.548
C12H8 biphenylene rCC 1.372 2.475 1.103
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.380 0.950
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.537 0.445
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.551 0.438
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.546 0.433
C4H6O2 2,3-Butanedione rCH 1.114 1.538 0.424
Be2 Beryllium diatomic rBeBe 2.460 2.042 -0.418
C4H8O2 1,3-Dioxane rCH 1.095 1.456 0.361
O2 Oxygen diatomic rOO 1.208 1.487 0.279
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
Al2 Aluminum diatomic rAlAl 2.701 2.443 -0.258
K2 Potassium dimer rKK 3.905 4.156 0.251
NO3 Nitrogen trioxide rNO 1.238 1.489 0.251
Al2 Aluminum diatomic rAlAl 2.701 2.949 0.248
N2O3 Dinitrogen trioxide rNN 1.864 2.085 0.221
B2 Boron diatomic rBB 1.590 1.396 -0.194
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
CaCl calcium monochloride rClCa 2.437 2.629 0.193
CaH Calcium monohydride rHCa 2.003 2.190 0.187
CaH Calcium monohydride rHCa 2.003 2.190 0.187
O2 Oxygen diatomic rOO 1.208 1.392 0.184
FO Oxygen monofluoride rFO 1.354 1.526 0.171
Mg2 Magnesium diatomic rMgMg 3.891 3.722 -0.169
AlN Aluminum nitride rNAl 1.786 1.657 -0.129
AsN Arsenic mononitride rNAs 1.618 1.745 0.127
SeO Selenium monoxide rSeO 1.639 1.766 0.126
CuF Copper monofluoride rCuF 1.745 1.622 -0.123
KH Potassium hydride rHK 2.243 2.364 0.121
NaLi lithium sodium rLiNa 2.889 3.008 0.119
Li2 Lithium diatomic rLiLi 2.673 2.792 0.119
KCl Potassium Chloride rKCl 2.667 2.783 0.116
C12H8 biphenylene rCC 1.432 1.545 0.113
CuCl Copper monochloride rCuCl 2.051 1.943 -0.109
NO- nitric oxide anion rNO 1.258 1.366 0.108
CH3OCl methyl hypochlorite rCO 1.389 1.496 0.107
Na2 Sodium diatomic rNaNa 3.079 3.185 0.106
SO Sulfur monoxide rSO 1.481 1.586 0.105
SO Sulfur monoxide rSO 1.481 1.586 0.105
N2O3 Dinitrogen trioxide rNO 1.142 1.244 0.102
BC boron monocarbide rBC 1.491 1.390 -0.101
H2O3 Hydrogen trioxide rOO 1.428 1.526 0.098
C2 Carbon diatomic rCC 1.243 1.341 0.098
CH2O2 Dioxirane rOO 1.516 1.614 0.098
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.500 0.093
NCl nitrogen monochloride rNCl 1.611 1.704 0.093
CH2O2 Dioxirane rCO 1.388 1.481 0.093
CH3ONO Methyl nitrite rNO 1.182 1.274 0.092
ZnS Zinc sulfide rSZn 2.046 1.960 -0.086
CH3ONO Methyl nitrite rNO 1.398 1.484 0.086
SO Sulfur monoxide rOS 1.500 1.586 0.086
SO Sulfur monoxide rOS 1.500 1.586 0.086
OH- hydroxide anion rOH 0.964 1.049 0.085
Ne2+ Neon dimer cation rNeNe 1.765 1.681 -0.084
N2O3 Dinitrogen trioxide rNO 1.202 1.286 0.084
BC boron monocarbide rBC 1.491 1.575 0.084
He2+ helium dimer cation rHeHe 1.081 1.164 0.084
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.503 0.082
NO- nitric oxide anion rNO 1.258 1.339 0.081
C6H5NO2 Nitrobenzene rNO 1.223 1.302 0.079
NaK Sodium Potassium rNaK 3.589 3.668 0.079
C12H8 biphenylene rCC 1.524 1.446 -0.078
CaOH Calcium monohydroxide rOCa 1.976 2.051 0.075
C3H8O2 1,3-Propanediol rCO 1.410 1.485 0.075
NO+ nitric oxide cation rNO 1.066 1.140 0.074
BeO beryllium oxide rBeO 1.331 1.404 0.073
NH2OH hydroxylamine rNO 1.453 1.526 0.073
CaF Calcuium monofluoride rFCa 1.967 2.038 0.071
N2H2 trans-diazine rNN 1.252 1.322 0.070
SO+ sulfur monoxide cation rOS 1.424 1.494 0.070
H2O2 Hydrogen peroxide rOO 1.475 1.544 0.069
CuH Copper monohydride rHCu 1.463 1.395 -0.068
CuH Copper monohydride rHCu 1.463 1.395 -0.068
NF nitrogen fluoride rNF 1.317 1.385 0.068
BrO Bromine monoxide rOBr 1.718 1.786 0.068
CO Carbon monoxide rCO 1.128 1.196 0.068
SeO2 Selenium dioxide rSeO 1.607 1.675 0.068
SOCl2 thionyl chloride rSCl 2.076 2.144 0.068
SO Sulfur monoxide rSO 1.481 1.547 0.066
SO Sulfur monoxide rSO 1.481 1.547 0.066
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.280 0.065
CF2 Difluoromethylene rCF 1.297 1.361 0.064
PO- phosphorus monoxide anion rOP 1.540 1.603 0.063
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.278 0.063
SeO Selenium monoxide rSeO 1.639 1.702 0.063
CH3I methyl iodide rCI 2.136 2.198 0.062
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.569 0.062
C4H8O Furan, tetrahydro- rCO 1.428 1.490 0.062
N2O3 Dinitrogen trioxide rNO 1.217 1.278 0.061
HN3 hydrogen azide rNH 0.975 1.036 0.061
HCF Fluoromethylene rCF 1.305 1.365 0.060
BrF5 bromine pentafluoride rFBr 1.689 1.748 0.059
CH3CH2O Ethoxy radical rCC 1.521 1.462 -0.059
C4H8O2 Ethyl acetate rCO 1.345 1.403 0.058
C4H2O3 Maleic Anhydride rCO 1.386 1.444 0.058
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
LiH Lithium Hydride rLiH 1.595 1.652 0.057
C3F8 perfluoropropane rCF 1.330 1.387 0.057
NS+ nitrogen sulfide cation rNS 1.440 1.497 0.057
GaCl3 Gallium trichloride rClGa 2.180 2.124 -0.057
PO Phosphorus monoxide rPO 1.476 1.532 0.056
B2 Boron diatomic rBB 1.590 1.645 0.055
KBr Potassium Bromide rKBr 2.821 2.875 0.054
CCl2 dichloromethylene rCCl 1.711 1.765 0.054
MgF2 Magnesium fluoride rFMg 1.770 1.716 -0.054
BH3NH3 borane ammonia rBN 1.645 1.699 0.054
As2 Arsenic diatomic rAsAs 2.103 2.156 0.054
FCN Cyanogen fluoride rCF 1.262 1.315 0.053
HCF Fluoromethylene rCH 1.138 1.085 -0.053
SO2 Sulfur dioxide rSO 1.432 1.485 0.053
NCl nitrogen monochloride rNCl 1.611 1.663 0.052
CH3ONO Methyl nitrite rCO 1.437 1.489 0.052
HClO4 perchloric acid rOCl 1.641 1.693 0.052
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.457 0.051
F2 Fluorine diatomic rFF 1.412 1.463 0.051
BrF3 Bromine trifluoride rFBr 1.721 1.772 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
HOBr Hypobromous acid rBrO 1.834 1.885 0.051
HOBr Hypobromous acid rBrO 1.834 1.885 0.051
C4H8O2 Ethyl acetate rCO 1.345 1.395 0.050
122 molecules.