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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 HF/Def2TZVPP

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 2.101 -0.882
C4H4N2O2 Uracil rNH 0.836 0.990 0.154
C4H4N2O2 Uracil rCH 0.931 1.067 0.136
C4H4N2O2 Uracil rNH 0.877 0.994 0.117
C4H4N2O2 Uracil rCH 0.957 1.070 0.113
C6H12O hexanal rCC 1.420 1.526 0.106
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.463 0.415
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.403 1.286
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.164 0.718
C4H8S Thiophene, tetrahydro- rCC 1.532 3.287 1.755
C4H8S Thiophene, tetrahydro- rCH 1.117 1.825 0.708
C4H8S Thiophene, tetrahydro- rCS 1.835 2.149 0.314
C2F4 Tetrafluoroethylene rCF 1.319 1.427 0.108
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
C3H3NO Isoxazole rCH 1.075 1.427 0.352
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.430 0.102
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.663 0.323
C4H10O Methyl propyl ether rCC 1.530 1.085 -0.445
C4H10O Methyl propyl ether rCH 1.099 1.388 0.289
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.636 -0.168
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.637 -0.167
CF3 Trifluoromethyl radical rCF 1.318 1.430 0.112
HOCO+ Hydrocarboxyl cation rCO 1.209 1.337 0.128
C4H6 1-Methylcyclopropene rCH 1.085 4.170 3.085
C4H6 1-Methylcyclopropene rCH 1.087 3.402 2.315
C4H6 1-Methylcyclopropene rCC 1.476 2.241 0.765
C4H6 1-Methylcyclopropene rCH 1.087 1.806 0.719
C4H6 1-Methylcyclopropene rCH 1.098 1.762 0.664
C4H6 1-Methylcyclopropene rCH 1.098 1.748 0.650
C4H6 1-Methylcyclopropene rCC 1.515 1.082 -0.433
C4H6 1-Methylcyclopropene rCH 1.070 1.494 0.424
C4H6 1-Methylcyclopropene rCC 1.300 1.495 0.195
CH3SO2NH2 methanesulfonamide rCN 1.207 1.633 0.426
H2SO4 Sulfuric acid rOH 0.970 2.802 1.832
F2+ flourine diatomic cation rFF 1.322 1.214 -0.108
HNO2 Nitrous acid rNO 1.442 1.342 -0.100
PF3 Phosphorus trifluoride rFP 1.561 1.664 0.103
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
AsF5 Arsenic pentafluoride rAsF 1.711 1.924 0.213
AsF5 Arsenic pentafluoride rAsF 1.656 1.832 0.176
FNO Nitrosyl fluoride rNF 1.512 1.388 -0.124
FNO2 Nitryl fluoride rNF 1.467 1.337 -0.130
N2O4 Dinitrogen tetroxide rNN 1.782 1.592 -0.190
N2O3 Dinitrogen trioxide rNN 1.864 1.718 -0.146
LiK Lithium Potassium rLiK 3.270 3.431 0.161
NO3 Nitrogen trioxide rNO 1.238 1.342 0.104
GaP Gallium monophosphide rPGa 2.450 2.154 -0.296
SiP Silicon monophosphide rSiP 2.078 1.962 -0.115
ArH+ Argon hydride cation rArH 1.292 1.441 0.149
Na2Cl2 Disodium dichloride rNaCl 2.584 3.253 0.669
ClOOCl Dichlorine dioxide rOCl 1.704 1.566 -0.138
NaLi lithium sodium rLiNa 2.889 3.007 0.118
NaO sodium monoxide rONa 2.052 1.852 -0.200
Ar2 Argon diatomic rArAr 3.758 4.704 0.946
Ar2+ Argon diatomic cation rArAr 2.320 2.465 0.145
Si2 Silicon diatomic rSiSi 2.246 2.138 -0.108
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
B2Cl4 Diboron tetrachloride rBB 1.702 1.549 -0.153
SeO3 selenium trioxide rSeO 1.688 1.538 -0.150
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.285 0.245
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
HSSSH trisulfane rHS 1.344 2.053 0.709
B2F4 Diboron tetrafluoride rBB 1.720 1.497 -0.223
B2F4 Diboron tetrafluoride rBF 1.317 1.438 0.121
Li2+ lithium diatomic cation rLiLi 3.112 2.966 -0.146
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
B2 Boron diatomic rBB 1.590 1.430 -0.160
SiF3 Silicon trifluoride radical rFSi 1.565 1.709 0.144
FOO Dioxygen monofluoride radical rFO 1.649 1.454 -0.195
S4 Sulfur tetramer rSS 2.155 1.956 -0.199
AlP Aluminum monophosphide rAlP 2.400 2.247 -0.153
AlP Aluminum monophosphide rAlP 2.260 2.108 -0.152
Na2 Sodium diatomic rNaNa 3.079 3.203 0.124
K2 Potassium diatomic rKK 3.905 4.159 0.254
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Al2 Aluminum diatomic rAlAl 2.701 2.556 -0.145
77 molecules.