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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 QCISD/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.323 4.895
Be2 Beryllium diatomic rBeBe 2.460 4.728 2.268
C12H8 biphenylene rCC 1.370 2.920 1.550
C12H8 biphenylene rCC 1.372 2.475 1.103
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.390 0.960
Mg2 Magnesium diatomic rMgMg 3.891 4.667 0.776
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.543 0.451
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.557 0.444
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.553 0.440
C4H6O2 2,3-Butanedione rCH 1.114 1.545 0.431
Be2 Beryllium diatomic rBeBe 2.460 2.060 -0.400
C4H8O2 1,3-Dioxane rCH 1.095 1.455 0.360
K2 Potassium dimer rKK 3.905 4.193 0.288
Al2 Aluminum diatomic rAlAl 2.701 2.941 0.240
KCl Potassium Chloride rKCl 2.667 2.890 0.224
CaH Calcium monohydride rHCa 2.003 2.214 0.212
Si2 Silicon diatomic rSiSi 2.246 2.066 -0.180
KH Potassium hydride rHK 2.243 2.396 0.154
O2 Oxygen diatomic rOO 1.208 1.350 0.143
CO Carbon monoxide rCO 1.128 1.262 0.134
NCl nitrogen monochloride rNCl 1.611 1.743 0.132
NO- nitric oxide anion rNO 1.258 1.379 0.121
O2+ diatomic oxygen cation rOO 1.116 1.238 0.121
O2+ diatomic oxygen cation rOO 1.116 1.238 0.121
NO- nitric oxide anion rNO 1.258 1.377 0.119
C12H8 biphenylene rCC 1.432 1.550 0.118
BrO Bromine monoxide rOBr 1.718 1.831 0.113
O2 Oxygen diatomic rOO 1.208 1.320 0.113
Na2 Sodium diatomic rNaNa 3.079 3.190 0.111
CH3OCl methyl hypochlorite rCO 1.389 1.495 0.106
H2O3 Hydrogen trioxide rOO 1.428 1.531 0.103
OH- hydroxide anion rOH 0.964 1.066 0.102
NF nitrogen fluoride rNF 1.317 1.417 0.100
CH3CHNOH Acetaldoxime rNO 1.408 1.507 0.099
HNO2 Nitrous acid rNO 1.442 1.540 0.098
C2 Carbon diatomic rCC 1.243 1.340 0.098
NaK Sodium Potassium rNaK 3.589 3.686 0.097
CuF Copper monofluoride rCuF 1.745 1.648 -0.097
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.502 0.095
NaLi lithium sodium rLiNa 2.889 2.984 0.095
CH2O2 Dioxirane rOO 1.516 1.609 0.094
Ne2+ Neon dimer cation rNeNe 1.765 1.674 -0.091
HCNO fulminic acid rNO 1.199 1.290 0.091
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.511 0.090
He2+ helium dimer cation rHeHe 1.081 1.170 0.089
KBr Potassium Bromide rKBr 2.821 2.910 0.089
CH2O2 Dioxirane rCO 1.388 1.475 0.087
NCl nitrogen monochloride rNCl 1.611 1.696 0.085
SeO Selenium monoxide rSeO 1.639 1.723 0.084
BeO beryllium oxide rBeO 1.331 1.413 0.082
NH2OH hydroxylamine rNO 1.453 1.533 0.080
LiH Lithium Hydride rLiH 1.595 1.673 0.079
AlH aluminum monohydride rAlH 1.648 1.726 0.078
LiH Lithium Hydride rLiH 1.595 1.672 0.077
H2O2 Hydrogen peroxide rOO 1.475 1.551 0.076
C3H8O2 1,3-Propanediol rCO 1.410 1.485 0.075
C12H8 biphenylene rCC 1.524 1.449 -0.075
NO Nitric oxide rNO 1.154 1.229 0.075
SO Sulfur monoxide rSO 1.481 1.555 0.074
SO Sulfur monoxide rSO 1.481 1.555 0.074
F2 Fluorine diatomic rFF 1.412 1.483 0.071
MgH magnesium monohydride rMgH 1.730 1.801 0.071
CH3I methyl iodide rCI 2.136 2.207 0.071
CCl2 dichloromethylene rCCl 1.711 1.780 0.069
NaH sodium hydride rNaH 1.887 1.955 0.069
SiH Silylidyne rSiH 1.520 1.589 0.068
CF2 Difluoromethylene rCF 1.297 1.365 0.068
ZnS Zinc sulfide rSZn 2.046 1.979 -0.067
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.281 0.066
Li2 Lithium diatomic rLiLi 2.673 2.738 0.065
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.572 0.065
B2 Boron diatomic rBB 1.590 1.655 0.065
HCF Fluoromethylene rCF 1.305 1.370 0.065
SeO Selenium monoxide rSeO 1.639 1.704 0.065
HNO2 Nitrous acid rNO 1.169 1.232 0.063
HN3 hydrogen azide rNH 0.975 1.038 0.063
PH phosphorus monohydride rHP 1.418 1.481 0.063
I2 Iodine diatomic rII 2.665 2.727 0.062
BeCl2 Beryllium chloride rBeCl 1.750 1.811 0.061
SiH2 silicon dihydride rSiH 1.514 1.575 0.061
PH phosphorus monohydride rHP 1.420 1.481 0.061
HClO4 perchloric acid rOCl 1.404 1.464 0.060
C4H8O Furan, tetrahydro- rCO 1.428 1.488 0.060
BrF5 bromine pentafluoride rFBr 1.689 1.748 0.059
BH3NH3 borane ammonia rBN 1.645 1.704 0.059
MgH+ magnesium monohydride cation rHMg 1.652 1.711 0.059
PH phosphorus monohydride rPH 1.422 1.481 0.058
HOBr Hypobromous acid rBrO 1.834 1.891 0.057
H2S Hydrogen sulfide rSH 1.328 1.385 0.057
CF2 Difluoromethylene rCF 1.297 1.355 0.057
SO Sulfur monoxide rSO 1.481 1.538 0.057
SO Sulfur monoxide rSO 1.481 1.538 0.057
SeO2 Selenium dioxide rSeO 1.607 1.664 0.057
C3F8 perfluoropropane rCF 1.330 1.386 0.056
C4H8O2 Ethyl acetate rCO 1.345 1.401 0.056
BrF3 Bromine trifluoride rFBr 1.721 1.776 0.055
MgF2 Magnesium fluoride rFMg 1.770 1.715 -0.055
SO Sulfur monoxide rOS 1.500 1.555 0.055
SO Sulfur monoxide rOS 1.500 1.555 0.055
DS Mercapto-d rSD 1.341 1.396 0.055
SH Mercapto radical rSH 1.341 1.396 0.055
AlH2 aluminum dihydride rAlH 1.590 1.644 0.054
C2Cl2 dichloroacetylene rCCl 1.612 1.665 0.053
BF Boron monofluoride rBF 1.267 1.319 0.053
PO- phosphorus monoxide anion rOP 1.540 1.592 0.052
GaH Gallium monohydride rHGa 1.663 1.715 0.052
AsN Arsenic mononitride rNAs 1.618 1.671 0.052
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.458 0.052
BN boron nitride rBN 1.325 1.273 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
HCl Hydrogen chloride rHCl 1.275 1.326 0.052
DCl Hydrochloric acid-d rDCl 1.275 1.326 0.052
BrF Bromine monofluoride rFBr 1.759 1.810 0.051
BN boron nitride rBN 1.325 1.375 0.050
BN boron nitride rBN 1.325 1.375 0.050
115 molecules.