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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
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.390 0.960
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
C4H8O2 1,3-Dioxane rCH 1.095 1.455 0.360
Al2 Aluminum diatomic rAlAl 2.701 2.941 0.240
KCl Potassium Chloride rKCl 2.667 2.890 0.224
ClF+ clorine monofluoride cation rFCl 1.448 1.634 0.185
Si2 Silicon diatomic rSiSi 2.246 2.066 -0.180
Na2+ sodium dimer cation rNaNa 3.540 3.709 0.169
KH Potassium hydride rHK 2.243 2.396 0.154
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
NO- nitric oxide anion rNO 1.258 1.377 0.119
BrO Bromine monoxide rOBr 1.718 1.831 0.113
CH3OCl methyl hypochlorite rCO 1.389 1.495 0.106
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
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
NH2OH hydroxylamine rNO 1.453 1.533 0.080
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
SO Sulfur monoxide rSO 1.481 1.555 0.074
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
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.572 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
SiH2 silicon dihydride rSiH 1.514 1.575 0.061
PH phosphorus monohydride rHP 1.420 1.481 0.061
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
H2S Hydrogen sulfide rSH 1.328 1.385 0.057
CF2 Difluoromethylene rCF 1.297 1.355 0.057
SeO2 Selenium dioxide rSeO 1.607 1.664 0.057
C4H8O2 Ethyl acetate rCO 1.345 1.401 0.056
BrF3 Bromine trifluoride rFBr 1.721 1.776 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
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.458 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
79 molecules.