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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 HSEh1PBE/6-31G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.419 0.344
C4H10O Methyl propyl ether rCC 1.530 1.095 -0.435
C4H10O Methyl propyl ether rCH 1.099 1.400 0.301
CaO Calcium monoxide rOCa 1.822 2.020 0.198
C4H6 1-Methylcyclopropene rCH 1.085 4.215 3.130
C4H6 1-Methylcyclopropene rCH 1.087 3.412 2.325
C4H6 1-Methylcyclopropene rCC 1.476 2.257 0.781
C4H6 1-Methylcyclopropene rCH 1.087 1.825 0.738
C4H6 1-Methylcyclopropene rCH 1.098 1.778 0.680
C4H6 1-Methylcyclopropene rCH 1.098 1.759 0.661
C4H6 1-Methylcyclopropene rCH 1.070 1.503 0.433
C4H6 1-Methylcyclopropene rCC 1.515 1.095 -0.420
C4H6 1-Methylcyclopropene rCC 1.300 1.500 0.200
CH3SO2NH2 methanesulfonamide rCN 1.207 1.679 0.472
LiK Lithium Potassium rLiK 3.270 3.394 0.124
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
Ne2 Neon diatomic rNeNe 3.100 2.520 -0.580
Ar2+ Argon diatomic cation rArAr 2.320 2.592 0.272
Ar2 Argon diatomic rArAr 3.758 3.917 0.159
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.278 0.238
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.083 -0.157
HSSSH trisulfane rHS 1.344 2.072 0.728
CaH Calcium monohydride rCaH 2.003 2.116 0.114
CaS Calcium sulfide rSCa 2.318 2.471 0.153
AlP Aluminum monophosphide rAlP 2.400 2.220 -0.180
AlP Aluminum monophosphide rAlP 2.220 2.080 -0.140
K2 Potassium diatomic rKK 3.905 4.017 0.112
Mg2 Magnesium diatomic rMgMg 3.891 3.570 -0.320
CaC Calcium monocarbide rCCa 2.302 2.409 0.108
29 molecules.