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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 B3LYP/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.431 0.356
C2H4O3 trioxolane124 rCN 1.303 2.264 0.961
CH3CH(CH3)ONO Isopropyl nitrite rON 1.414 1.519 0.105
C4H10O Methyl propyl ether rCC 1.530 1.096 -0.434
C4H10O Methyl propyl ether rCH 1.099 1.453 0.354
CaO Calcium monoxide rOCa 1.822 2.048 0.226
ZnS Zinc sulfide rSZn 2.046 1.923 -0.123
CFCl chlorofluoromethylene rCCl 1.714 1.831 0.117
C4H6 1-Methylcyclopropene rCH 1.085 4.207 3.122
C4H6 1-Methylcyclopropene rCH 1.087 3.441 2.354
C4H6 1-Methylcyclopropene rCC 1.476 2.274 0.798
C4H6 1-Methylcyclopropene rCH 1.087 1.835 0.748
C4H6 1-Methylcyclopropene rCH 1.098 1.783 0.685
C4H6 1-Methylcyclopropene rCH 1.098 1.767 0.669
C4H6 1-Methylcyclopropene rCH 1.070 1.534 0.464
C4H6 1-Methylcyclopropene rCC 1.515 1.089 -0.426
C4H6 1-Methylcyclopropene rCC 1.300 1.534 0.234
CH3SO2NH2 methanesulfonamide rCN 1.207 1.651 0.444
NaF sodium fluoride rNaF 1.926 1.825 -0.101
CuCl Copper monochloride rCuCl 2.051 1.913 -0.138
He2+ helium diatomic cation rHeHe 1.081 1.233 0.152
CaBr Calcium monobromide rCaBr 2.594 2.697 0.103
LiK Lithium Potassium rLiK 3.270 3.371 0.101
NaK Sodium Potassium rNaK 3.589 3.474 -0.115
GaP Gallium monophosphide rPGa 2.450 2.270 -0.180
LiO lithium oxide rLiO 1.688 1.557 -0.131
NCl nitrogen monochloride rNCl 1.611 1.712 0.101
NaO sodium monoxide rONa 2.052 1.856 -0.195
Ar2+ Argon diatomic cation rArAr 2.320 2.625 0.305
CuF Copper monofluoride rCuF 1.745 1.597 -0.148
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.283 0.243
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
HSSSH trisulfane rHS 1.344 2.086 0.743
Be2 Beryllium diatomic rBeBe 2.460 2.579 0.119
CaH Calcium monohydride rCaH 2.003 2.173 0.170
FOO Dioxygen monofluoride radical rOO 1.200 1.336 0.136
FOO Dioxygen monofluoride radical rFO 1.649 1.547 -0.102
CaCl calcium monochloride rClCa 2.437 2.619 0.182
S4 Sulfur tetramer rSS 2.155 2.626 0.471
CaS Calcium sulfide rSCa 2.318 2.543 0.225
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.220 2.081 -0.139
Na2 Sodium diatomic rNaNa 3.079 2.270 -0.809
Mg2 Magnesium diatomic rMgMg 3.891 3.454 -0.437
Al2 Aluminum diatomic rAlAl 2.701 2.479 -0.222
CaC Calcium monocarbide rCCa 2.302 2.463 0.161
ZnCN Zinc monocyanide rCZn 1.950 1.825 -0.125
47 molecules.