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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 B97D3/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.019 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
H2ONH3 Water Ammonia Dimer rNH 2.983 2.057 -0.926
C4H4N2O2 Uracil rNH 0.836 1.013 0.177
C4H4N2O2 Uracil rCH 0.931 1.084 0.153
C4H4N2O2 Uracil rNH 0.877 1.016 0.139
C4H4N2O2 Uracil rCH 0.957 1.088 0.131
C2H6O2S Dimethyl sulfone rSO 1.431 1.643 0.212
C2H6O2S Dimethyl sulfone rCS 1.777 1.578 -0.199
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.675 0.311
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.488 1.956
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.523 1.408
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.188 0.696
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.479 0.431
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.444 1.327
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.188 0.742
C4H8S Thiophene, tetrahydro- rCC 1.532 3.319 1.787
C4H8S Thiophene, tetrahydro- rCH 1.117 1.850 0.733
C4H8S Thiophene, tetrahydro- rCS 1.835 2.172 0.337
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
C4H8O2 Ethyl acetate rCO 1.203 1.518 0.315
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.430 0.101
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.666 0.326
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.635 -0.169
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.635 -0.169
CaO Calcium monoxide rOCa 1.822 2.069 0.247
CF3 Trifluoromethyl radical rCF 1.318 1.432 0.114
HNCS Isothiocyanic acid rCN 1.207 1.580 0.373
HNCS Isothiocyanic acid rCS 1.567 1.219 -0.347
CH3SO2NH2 methanesulfonamide rCN 1.207 1.719 0.512
KCl Potassium Chloride rKCl 2.667 2.768 0.102
ClFO3 Perchloryl fluoride rFCl 1.598 1.707 0.109
H2SO4 Sulfuric acid rOH 0.970 2.897 1.927
NF3 Nitrogen trifluoride rNF 1.365 1.481 0.116
PF3 Phosphorus trifluoride rFP 1.561 1.691 0.130
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
ClF3 Chlorine trifluoride rFCl 1.597 1.751 0.155
He2+ helium dimer cation rHeHe 1.081 1.190 0.109
LiK Lithium Potassium rLiK 3.270 3.385 0.115
NO3 Nitrogen trioxide rNO 1.238 1.348 0.111
SiP Silicon monophosphide rSiP 2.078 1.905 -0.172
CaOH Calcium monohydroxide rOCa 1.976 2.124 0.148
ArH+ Argon hydride cation rArH 1.292 1.441 0.149
Na2Cl2 Disodium dichloride rNaCl 2.584 3.266 0.682
ClOOCl Dichlorine dioxide rOCl 1.704 1.574 -0.131
NaLi lithium sodium rLiNa 2.889 2.993 0.104
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
B2Cl4 Diboron tetrachloride rBB 1.702 1.543 -0.159
BH3NH3 borane ammonia rBH 1.206 1.068 -0.138
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.300 0.260
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.096 -0.144
B2F4 Diboron tetrafluoride rBB 1.720 1.511 -0.209
B2F4 Diboron tetrafluoride rBF 1.317 1.444 0.127
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
B2 Boron diatomic rBB 1.590 1.459 -0.131
CaH Calcium monohydride rCaH 2.003 2.158 0.155
CaCl calcium monochloride rClCa 2.437 2.604 0.168
FSN Thiazyl fluoride rFS 1.643 1.743 0.100
CaS Calcium sulfide rSCa 2.318 2.505 0.188
AlP Aluminum monophosphide rAlP 2.400 2.243 -0.157
AlP Aluminum monophosphide rAlP 2.260 2.159 -0.101
Na2 Sodium diatomic rNaNa 3.079 3.180 0.101
K2 Potassium dimer rKK 3.905 4.086 0.181
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
ONNO NO dimer rNN 2.236 1.610 -0.626
CaC Calcium monocarbide rCCa 2.302 2.476 0.174
68 molecules.