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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 MP2/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.021 -0.368
CHCCH2CH3 1-Butyne rCC 1.457 1.557 0.100
CH3CH(CH3)ONO Isopropyl nitrite rON 1.414 1.518 0.104
CH3OCl methyl hypochlorite rCO 1.389 1.496 0.107
CH3NO3 Methyl nitrate rNO 1.402 1.503 0.101
CaO Calcium monoxide rOCa 1.822 2.023 0.200
ClNO Nitrosyl chloride rNCl 1.975 2.129 0.154
HNCS Isothiocyanic acid rCN 1.207 1.588 0.381
HNCS Isothiocyanic acid rCS 1.567 1.204 -0.363
CH3SO2NH2 methanesulfonamide rCN 1.207 1.650 0.443
KCl Potassium Chloride rKCl 2.667 2.876 0.209
KH Potassium hydride rKH 2.243 2.367 0.125
CuCl Copper monochloride rCuCl 2.051 1.941 -0.111
O2 Oxygen diatomic rOO 1.208 1.392 0.184
O2- oxygen diatomic anion rOO 1.350 1.469 0.119
FNO3 Fluorine nitrate rNO 1.507 1.685 0.178
CaBr Calcium monobromide rCaBr 2.594 2.717 0.123
O3 Ozone rOO 1.278 1.389 0.111
N2O3 Dinitrogen trioxide rNN 1.864 2.085 0.221
N2O3 Dinitrogen trioxide rNO 1.142 1.244 0.102
LiK Lithium Potassium rLiK 3.270 3.505 0.235
NaK Sodium Potassium rNaK 3.589 3.697 0.108
FO Oxygen monofluoride rFO 1.354 1.526 0.171
GaP Gallium monophosphide rPGa 2.450 2.226 -0.224
LiO lithium oxide rLiO 1.688 1.561 -0.127
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
ClOOCl Dichlorine dioxide rOO 1.426 1.542 0.116
NaLi lithium sodium rLiNa 2.889 3.015 0.126
Ar2 Argon dimer rArAr 3.758 3.944 0.186
ClNO2 Nitryl chloride rNCl 1.840 2.000 0.160
CuF Copper monofluoride rCuF 1.745 1.621 -0.124
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.257 0.217
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.074 -0.166
CrH Chromium hydride rHCr 1.655 1.759 0.104
HNO Nitrosyl hydride rNO 1.209 1.330 0.121
Li2 Lithium diatomic rLiLi 2.673 2.794 0.121
Be2 Beryllium diatomic rBeBe 2.460 4.223 1.763
CaH Calcium monohydride rCaH 2.003 2.188 0.186
FO2 Dioxygen monofluoride rFO 1.649 1.403 -0.246
FO2 Dioxygen monofluoride rOO 1.200 1.410 0.210
CaCl calcium monochloride rClCa 2.437 2.632 0.195
CaS Calcium sulfide rSCa 2.318 2.580 0.262
AlP Aluminum monophosphide rAlP 2.220 2.046 -0.174
S2N2 Disulfur dinitride rNS 1.642 1.743 0.101
Na2 Sodium diatomic rNaNa 3.079 2.440 -0.639
K2 Potassium dimer rKK 3.905 4.204 0.299
AsN Arsenic mononitride rNAs 1.618 1.745 0.127
Al2 Aluminum diatomic rAlAl 2.701 2.452 -0.249
CaC Calcium monocarbide rCCa 2.302 2.461 0.160
50 molecules.