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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 B97D3/6-311G**

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 1.021 -0.368
H2ONH3 Water Ammonia Dimer rNH 2.983 2.055 -0.928
C4H4N2O2 Uracil rNH 0.836 1.011 0.175
C4H4N2O2 Uracil rCH 0.931 1.082 0.151
C4H4N2O2 Uracil rNH 0.877 1.014 0.137
C4H4N2O2 Uracil rCH 0.957 1.087 0.130
C2H6O2S Dimethyl sulfone rSO 1.431 1.641 0.210
C2H6O2S Dimethyl sulfone rCS 1.777 1.578 -0.199
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.674 0.310
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.482 1.950
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.519 1.404
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.183 0.691
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.477 0.429
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.439 1.322
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.182 0.736
C4H8S Thiophene, tetrahydro- rCC 1.532 3.314 1.782
C4H8S Thiophene, tetrahydro- rCH 1.117 1.848 0.731
C4H8S Thiophene, tetrahydro- rCS 1.835 2.168 0.333
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
C4H8O2 Ethyl acetate rCO 1.203 1.516 0.313
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.429 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
CF3 Trifluoromethyl radical rCF 1.318 1.432 0.114
HNCS Isothiocyanic acid rCN 1.207 1.579 0.372
HNCS Isothiocyanic acid rCS 1.567 1.212 -0.355
CH3SO2NH2 methanesulfonamide rCN 1.207 1.713 0.507
ClFO3 Perchloryl fluoride rFCl 1.598 1.711 0.113
H2SO4 Sulfuric acid rOH 0.970 2.884 1.914
NF3 Nitrogen trifluoride rNF 1.365 1.479 0.114
PF3 Phosphorus trifluoride rFP 1.561 1.689 0.128
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
LiK Lithium Potassium rLiK 3.270 3.377 0.107
NO3 Nitrogen trioxide rNO 1.238 1.346 0.108
SiP Silicon monophosphide rSiP 2.078 1.902 -0.176
Ne2 Neon dimer rNeNe 3.100 2.990 -0.110
ArH+ Argon hydride cation rArH 1.292 1.441 0.149
Na2Cl2 Disodium dichloride rNaCl 2.584 3.269 0.685
ClOOCl Dichlorine dioxide rOCl 1.704 1.573 -0.132
NaLi lithium sodium rLiNa 2.889 2.994 0.105
ClNO2 Nitryl chloride rNCl 1.840 1.947 0.107
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 1.067 -0.138
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.296 0.256
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.092 -0.148
B2F4 Diboron tetrafluoride rBB 1.720 1.507 -0.213
B2F4 Diboron tetrafluoride rBF 1.317 1.442 0.125
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
B2 Boron diatomic rBB 1.590 1.459 -0.131
AlO Aluminum monoxide rAlO 1.618 1.733 0.115
AlP Aluminum monophosphide rAlP 2.400 2.239 -0.161
Na2 Sodium diatomic rNaNa 3.079 3.184 0.105
K2 Potassium dimer rKK 3.905 4.087 0.182
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Al2 Aluminum diatomic rAlAl 2.701 2.529 -0.172
ONNO NO dimer rNN 2.236 1.615 -0.622
61 molecules.