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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 HF/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.436 0.361
C2H4O3 trioxolane124 rCN 1.303 2.246 0.943
C4H10O Methyl propyl ether rCC 1.530 1.085 -0.445
C4H10O Methyl propyl ether rCH 1.099 1.432 0.333
CaO Calcium monoxide rOCa 1.822 2.061 0.239
C4H6 1-Methylcyclopropene rCH 1.085 4.163 3.078
C4H6 1-Methylcyclopropene rCH 1.087 3.423 2.336
C4H6 1-Methylcyclopropene rCC 1.476 2.255 0.779
C4H6 1-Methylcyclopropene rCH 1.087 1.814 0.727
C4H6 1-Methylcyclopropene rCH 1.098 1.764 0.666
C4H6 1-Methylcyclopropene rCH 1.098 1.752 0.654
C4H6 1-Methylcyclopropene rCH 1.070 1.524 0.454
C4H6 1-Methylcyclopropene rCC 1.515 1.076 -0.439
C4H6 1-Methylcyclopropene rCC 1.300 1.523 0.223
CH3SO2NH2 methanesulfonamide rCN 1.207 1.614 0.407
KCl Potassium Chloride rKCl 2.667 2.787 0.121
NaF sodium fluoride rNaF 1.926 1.821 -0.105
KH Potassium hydride rKH 2.243 2.353 0.110
CaBr Calcium monobromide rCaBr 2.594 2.712 0.119
N2O4 Dinitrogen tetroxide rNN 1.782 1.637 -0.145
N2O3 Dinitrogen trioxide rNN 1.864 1.672 -0.192
LiK Lithium Potassium rLiK 3.270 3.530 0.260
VO Vanadium monoxide rVO 1.589 1.711 0.122
NaK Sodium Potassium rNaK 3.589 3.715 0.126
FO Oxygen monofluoride rFO 1.354 2.369 1.015
GaP Gallium monophosphide rPGa 2.450 2.309 -0.141
LiO lithium oxide rLiO 1.688 1.552 -0.136
Ne2+ Neon diatomic cation rNeNe 1.765 1.656 -0.109
Ne2 Neon diatomic rNeNe 3.100 3.000 -0.100
Cu2 Copper diatomic rCuCu 2.220 2.461 0.241
NCl nitrogen monochloride rNCl 1.611 1.747 0.136
NaLi lithium sodium rLiNa 2.889 3.036 0.147
NaO sodium monoxide rONa 2.052 1.856 -0.195
Ar2 Argon diatomic rArAr 3.758 4.199 0.441
Ar2+ Argon diatomic cation rArAr 2.320 2.518 0.198
BrNO Nitrosyl bromide rNBr 2.140 2.013 -0.127
CuF Copper monofluoride rCuF 1.745 1.611 -0.133
CuH Copper monohydride rCuH 1.463 1.355 -0.108
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.282 0.242
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
HSSSH trisulfane rHS 1.344 2.055 0.712
CrH Chromium hydride rHCr 1.655 1.779 0.124
NBr nitrogen monobromide rNBr 1.765 2.616 0.851
Li2 Lithium diatomic rLiLi 2.673 2.816 0.143
Be2 Beryllium diatomic rBeBe 2.460 4.960 2.500
CaH Calcium monohydride rCaH 2.003 2.176 0.174
CaCl calcium monochloride rClCa 2.437 2.630 0.193
BrO Bromine monoxide rOBr 1.718 1.858 0.140
BrO+ Bromine monoxide cation rOBr 1.635 1.744 0.109
S4 Sulfur tetramer rSS 2.155 1.980 -0.175
CaS Calcium sulfide rSCa 2.318 2.539 0.222
AlP Aluminum monophosphide rAlP 2.400 2.247 -0.153
AlP Aluminum monophosphide rAlP 2.220 2.093 -0.127
Na2 Sodium diatomic rNaNa 3.079 3.216 0.137
K2 Potassium diatomic rKK 3.905 4.225 0.319
Mg2 Magnesium diatomic rMgMg 3.891 2.499 -1.392
Al2 Aluminum diatomic rAlAl 2.701 2.506 -0.195
CaC Calcium monocarbide rCCa 2.302 2.442 0.141
58 molecules.