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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 MP4/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 5.763 1.873
VO Vanadium monoxide rVO 1.589 0.731 -0.858
CH3CH2SH ethanethiol rCH 1.095 1.839 0.744
Ar2 Argon dimer rArAr 3.758 4.293 0.535
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.536 0.445
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.093 -0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
Be2 Beryllium diatomic rBeBe 2.460 2.040 -0.420
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.502 0.391
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.417 0.330
C3H3NO Oxazole rCH 1.075 1.400 0.325
CH3CH2SH ethanethiol rCC 1.528 1.839 0.311
C4H8O2 Ethyl acetate rCO 1.203 1.510 0.307
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.522 0.297
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
K2 Potassium dimer rKK 3.905 4.167 0.262
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.277 0.237
ClF3 Chlorine trifluoride rFCl 1.597 1.822 0.225
ClF3 Chlorine trifluoride rFCl 1.597 1.822 0.225
CaH Calcium monohydride rHCa 2.003 2.165 0.163
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
Na2 Sodium diatomic rNaNa 3.079 3.226 0.147
ClF3 Chlorine trifluoride rFCl 1.697 1.822 0.125
ClF3 Chlorine trifluoride rFCl 1.697 1.822 0.125
C5H8O Cyclopentanone rCH 1.095 1.220 0.125
BeO beryllium oxide rBeO 1.331 1.440 0.109
ScO Scandium monoxide rOSc 1.668 1.769 0.101
C3H3NO Oxazole rCN 1.395 1.299 -0.096
AsN Arsenic mononitride rNAs 1.618 1.703 0.084
C2 Carbon diatomic rCC 1.243 1.323 0.081
CHCCH2CH3 1-Butyne rCC 1.457 1.536 0.079
ClF3 Chlorine trifluoride rFCl 1.697 1.774 0.077
ClF3 Chlorine trifluoride rFCl 1.697 1.774 0.077
SO2 Sulfur dioxide rSO 1.432 1.503 0.071
F2SO Thionyl Fluoride rFS 1.585 1.652 0.066
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.094 0.064
SiP Silicon monophosphide rSiP 2.078 2.014 -0.064
BeCl2 Beryllium chloride rBeCl 1.750 1.813 0.063
B2 Boron diatomic rBB 1.590 1.527 -0.063
GaCl3 Gallium trichloride rClGa 2.180 2.120 -0.060
Cl2 Chlorine diatomic rClCl 1.988 2.047 0.059
PS phosphorus sulfide rPS 1.900 1.958 0.058
ClF3 Chlorine trifluoride rFCl 1.597 1.654 0.058
ClF3 Chlorine trifluoride rFCl 1.597 1.654 0.058
SCl sulfur monochloride rSCl 1.975 2.032 0.057
SCl sulfur monochloride rSCl 1.975 2.032 0.057
ScF Scandium monofluoride rFSc 1.788 1.844 0.057
NaF sodium fluoride rNaF 1.926 1.982 0.056
SCl2 Sulfur dichloride rSCl 2.014 2.066 0.052
55 molecules.