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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
H2ONH3 Water Ammonia Dimer rNH 2.983 1.909 -1.074
C3H8O2 Propylene glycol rCO 1.420 2.728 1.308
C3H8O2 Propylene glycol rCC 1.540 2.648 1.108
C3H8O2 Propylene glycol rOH 1.000 1.515 0.515
C3H8O2 Propylene glycol rCH 1.095 0.966 -0.129
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.113 -0.232
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.734 -0.115
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.468 0.420
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.417 1.300
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.175 0.729
C3H7SH 1-Propanethiol rSH 1.336 1.126 -0.210
C3H3NO Isoxazole rCH 1.075 1.419 0.344
C2H4O3 trioxolane124 rCN 1.303 2.172 0.869
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.052 -0.348
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.666 -0.153
C4H10O Methyl propyl ether rCC 1.530 1.096 -0.434
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 4.217 3.132
C4H6 1-Methylcyclopropene rCH 1.087 3.414 2.327
C4H6 1-Methylcyclopropene rCC 1.476 2.257 0.781
C4H6 1-Methylcyclopropene rCH 1.087 1.826 0.739
C4H6 1-Methylcyclopropene rCH 1.098 1.779 0.681
C4H6 1-Methylcyclopropene rCH 1.098 1.760 0.662
C4H6 1-Methylcyclopropene rCH 1.070 1.503 0.433
C4H6 1-Methylcyclopropene rCC 1.515 1.096 -0.419
C4H6 1-Methylcyclopropene rCC 1.300 1.499 0.199
CH3SO2NH2 methanesulfonamide rCN 1.207 1.682 0.475
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.327 0.104
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.621 0.108
He2+ helium diatomic cation rHeHe 1.081 1.209 0.128
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
Cu2 Copper diatomic rCuCu 2.220 2.022 -0.198
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 2.071 0.728
CaH Calcium monohydride rCaH 2.003 2.118 0.116
FOO Dioxygen monofluoride radical rFO 1.649 1.547 -0.102
CaCl calcium monochloride rClCa 2.437 2.554 0.118
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
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
CaC Calcium monocarbide rCCa 2.302 2.409 0.108
50 molecules.