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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 MP2/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
H2ONH3 Water Ammonia Dimer rNH 2.983 2.066 -0.917
C4H4N2O2 Uracil rNH 0.836 1.012 0.176
C4H4N2O2 Uracil rCH 0.931 1.081 0.150
C4H4N2O2 Uracil rNH 0.877 1.015 0.138
C4H4N2O2 Uracil rCH 0.957 1.085 0.128
C2H6O2S Dimethyl sulfone rCS 1.777 1.573 -0.204
C2H6O2S Dimethyl sulfone rSO 1.431 1.631 0.200
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.458 1.926
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.498 1.383
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.169 0.677
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.468 0.420
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.424 1.307
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.168 0.722
C3H6O 2-Propen-1-ol rOH 0.960 4.073 3.113
C3H6O 2-Propen-1-ol rCH 1.092 3.494 2.402
C3H6O 2-Propen-1-ol rCH 1.091 2.760 1.669
C3H6O 2-Propen-1-ol rCH 1.078 2.500 1.422
C3H6O 2-Propen-1-ol rCH 1.102 2.356 1.254
C3H6O 2-Propen-1-ol rCH 1.096 2.100 1.004
C3H6O 2-Propen-1-ol rCO 1.428 2.091 0.663
C3H6O 2-Propen-1-ol rCC 1.337 1.952 0.615
C3H6O 2-Propen-1-ol rCC 1.502 0.971 -0.531
C4H8S Thiophene, tetrahydro- rCC 1.532 3.289 1.757
C4H8S Thiophene, tetrahydro- rCH 1.117 1.831 0.714
C4H8S Thiophene, tetrahydro- rCS 1.835 2.162 0.327
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
C5H8O Cyclopentanone rCH 1.095 2.790 1.695
C5H8O Cyclopentanone rCC 1.557 2.456 0.899
C5H8O Cyclopentanone rCC 1.504 1.766 0.262
C5H8O Cyclopentanone rCO 1.215 1.093 -0.122
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
C3H3NO Oxazole rCH 1.073 3.156 2.083
C3H3NO Oxazole rCC 1.353 3.147 1.795
C3H3NO Oxazole rCH 1.075 2.208 1.133
C3H3NO Oxazole rCH 1.075 2.148 1.073
C3H3NO Oxazole rCO 1.357 2.248 0.891
C3H3NO Oxazole rCN 1.395 1.080 -0.315
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
C5H8O Methyl cyclopropyl ketone rCH 1.126 5.438 4.312
C5H8O Methyl cyclopropyl ketone rCO 1.225 2.511 1.286
C5H8O Methyl cyclopropyl ketone rCC 1.510 2.539 1.029
CaO Calcium monoxide rOCa 1.822 2.067 0.245
CF3 Trifluoromethyl radical rCF 1.318 1.430 0.112
HOCO+ Hydrocarboxyl cation rCO 1.209 1.352 0.144
HNCS Isothiocyanic acid rCN 1.207 1.574 0.368
HNCS Isothiocyanic acid rCS 1.567 1.216 -0.350
CH3SO2NH2 methanesulfonamide rCN 1.207 1.683 0.477
HO2 Hydroperoxy radical rOH 0.971 1.838 0.867
HO2 Hydroperoxy radical rOO 1.331 0.983 -0.347
H2SO4 Sulfuric acid rOH 0.970 2.876 1.906
O2+ diatomic oxygen cation rOO 1.116 1.260 0.144
NF3 Nitrogen trifluoride rNF 1.365 1.469 0.104
PF3 Phosphorus trifluoride rFP 1.561 1.677 0.116
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
CaBr Calcium monobromide rCaBr 2.594 2.711 0.117
NO3 Nitrogen trioxide rNO 1.238 1.389 0.151
VO Vanadium monoxide rVO 1.589 1.441 -0.148
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
SiP Silicon monophosphide rSiP 2.078 1.813 -0.265
CaOH Calcium monohydroxide rOCa 1.976 2.078 0.102
Ne2 Neon dimer rNeNe 3.100 2.986 -0.114
Cu2 Copper dimer rCuCu 2.220 2.086 -0.133
ArH+ Argon hydride cation rArH 1.292 1.441 0.149
Na2Cl2 Disodium dichloride rNaCl 2.584 3.259 0.675
ClOOCl Dichlorine dioxide rOCl 1.704 1.577 -0.127
CP Carbon monophosphide rCP 1.562 1.764 0.202
Ar2 Argon dimer rArAr 3.758 4.178 0.420
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
B2Cl4 Diboron tetrachloride rBB 1.702 1.551 -0.151
BH3NH3 borane ammonia rBH 1.206 1.068 -0.137
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.275 0.235
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.081 -0.159
CrH Chromium hydride rHCr 1.655 1.794 0.139
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
B2 Boron diatomic rBB 1.590 1.445 -0.145
CaH Calcium monohydride rCaH 2.003 2.130 0.128
CaCl calcium monochloride rClCa 2.437 2.559 0.122
CaS Calcium sulfide rSCa 2.318 2.515 0.198
AlP Aluminum monophosphide rAlP 2.220 2.060 -0.160
Na2 Sodium diatomic rNaNa 3.079 3.181 0.102
K2 Potassium dimer rKK 3.905 4.080 0.175
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Al2 Aluminum diatomic rAlAl 2.701 2.509 -0.192
ONNO NO dimer rNN 2.236 1.588 -0.648
CaC Calcium monocarbide rCCa 2.302 2.410 0.108
89 molecules.