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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 SVWN/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.768 -1.215
C3H8O2 Propylene glycol rCO 1.420 2.703 1.283
C3H8O2 Propylene glycol rCC 1.540 2.627 1.087
C3H8O2 Propylene glycol rOH 1.000 1.503 0.503
C3H8O2 Propylene glycol rCH 1.095 0.976 -0.119
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.112 -0.233
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.731 -0.118
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.456 0.408
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.404 1.287
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.170 0.724
C3H7SH 1-Propanethiol rSH 1.336 1.126 -0.210
C3H3NO Isoxazole rCH 1.075 1.413 0.338
C2H4O3 trioxolane124 rCN 1.303 2.162 0.859
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.053 -0.347
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.664 -0.155
C4H10O Methyl propyl ether rCC 1.530 1.105 -0.425
C4H10O Methyl propyl ether rCH 1.099 1.395 0.296
GaAs Gallium arsenide rGaAs 2.530 2.249 -0.281
CaO Calcium monoxide rOCa 1.822 2.024 0.202
C4H6 1-Methylcyclopropene rCH 1.085 4.231 3.146
C4H6 1-Methylcyclopropene rCH 1.087 3.402 2.315
C4H6 1-Methylcyclopropene rCC 1.476 2.265 0.789
C4H6 1-Methylcyclopropene rCH 1.087 1.843 0.756
C4H6 1-Methylcyclopropene rCH 1.098 1.793 0.695
C4H6 1-Methylcyclopropene rCH 1.098 1.767 0.669
C4H6 1-Methylcyclopropene rCH 1.070 1.503 0.433
C4H6 1-Methylcyclopropene rCC 1.515 1.104 -0.411
C4H6 1-Methylcyclopropene rCC 1.300 1.502 0.202
CH3SO2NH2 methanesulfonamide rCN 1.207 1.676 0.469
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.330 0.107
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.620 0.107
NaK Sodium Potassium rNaK 3.589 3.404 -0.185
GaP Gallium monophosphide rPGa 2.450 2.174 -0.276
ClOOCl Dichlorine dioxide rOO 1.426 1.265 -0.161
ClOOCl Dichlorine dioxide rOCl 1.704 1.861 0.156
NaO sodium monoxide rONa 2.052 1.926 -0.126
Ar2 Argon diatomic rArAr 3.758 3.449 -0.309
Ar2+ Argon diatomic cation rArAr 2.320 2.552 0.232
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.256 0.216
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.073 -0.167
HSSSH trisulfane rHS 1.344 2.071 0.728
CaH Calcium monohydride rCaH 2.003 2.115 0.112
S4 Sulfur tetramer rSS 2.155 2.546 0.391
CaS Calcium sulfide rSCa 2.318 2.456 0.138
AlP Aluminum monophosphide rAlP 2.400 2.207 -0.193
AlP Aluminum monophosphide rAlP 2.220 2.071 -0.149
Na2 Sodium diatomic rNaNa 3.079 2.971 -0.108
Mg2 Magnesium diatomic rMgMg 3.891 3.382 -0.508
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
CaC Calcium monocarbide rCCa 2.302 2.412 0.110
50 molecules.