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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 B2PLYP/cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.005 -0.389
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
H2ONH3 Water Ammonia Dimer rNH 2.983 2.063 -0.920
C4H4N2O2 Uracil rNH 0.836 1.004 0.168
C4H4N2O2 Uracil rCH 0.931 1.075 0.144
C4H4N2O2 Uracil rNH 0.877 1.007 0.130
C4H4N2O2 Uracil rCH 0.957 1.080 0.123
C2H6O2S Dimethyl sulfone rCS 1.777 1.574 -0.203
C2H6O2S Dimethyl sulfone rSO 1.431 1.632 0.201
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.459 1.927
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.502 1.387
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.169 0.677
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.470 0.422
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.423 1.306
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.167 0.721
C4H8S Thiophene, tetrahydro- rCC 1.532 3.296 1.764
C4H8S Thiophene, tetrahydro- rCH 1.117 1.837 0.720
C4H8S Thiophene, tetrahydro- rCS 1.835 2.156 0.321
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.526 -0.278
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.529 -0.275
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
HOCO+ Hydrocarboxyl cation rCO 1.209 1.340 0.131
HNCS Isothiocyanic acid rCN 1.207 1.575 0.368
HNCS Isothiocyanic acid rCS 1.567 1.204 -0.362
CH3SO2NH2 methanesulfonamide rCN 1.207 1.677 0.471
H2SO4 Sulfuric acid rOH 0.970 2.852 1.882
NF3 Nitrogen trifluoride rNF 1.365 1.468 0.103
PF3 Phosphorus trifluoride rFP 1.561 1.676 0.115
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
NO3 Nitrogen trioxide rNO 1.238 1.361 0.123
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
ArH+ Argon hydride cation rArH 1.292 1.441 0.149
Na2Cl2 Disodium dichloride rNaCl 2.584 3.241 0.657
ClOOCl Dichlorine dioxide rOCl 1.704 1.573 -0.132
Ar2 Argon dimer rArAr 3.758 4.203 0.445
B2Cl4 Diboron tetrachloride rBB 1.702 1.547 -0.155
BH3NH3 borane ammonia rBH 1.206 1.068 -0.138
CaF Calcium monofluoride rFCa 1.967 2.741 0.774
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.284 0.244
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.088 -0.152
B2 Boron diatomic rBB 1.590 1.434 -0.156
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Al2 Aluminum diatomic rAlAl 2.701 2.526 -0.175
ONNO NO dimer rNN 2.236 1.586 -0.650
49 molecules.