return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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 PM6

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.006 -0.388
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
C3H8O2 Propylene glycol rCO 1.420 2.836 1.416
C3H8O2 Propylene glycol rCC 1.540 2.730 1.190
C3H8O2 Propylene glycol rOH 1.000 1.535 0.535
C3H8O2 Propylene glycol rCH 1.095 0.962 -0.133
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.094 -0.251
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.496 1.964
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.529 1.414
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.198 0.706
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.498 0.450
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.421 1.304
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.194 0.748
C3H7SH 1-Propanethiol rSH 1.336 1.117 -0.219
C4H8S Thiophene, tetrahydro- rCC 1.532 3.382 1.850
C4H8S Thiophene, tetrahydro- rCH 1.117 1.827 0.710
C4H8S Thiophene, tetrahydro- rCS 1.835 2.173 0.338
C2F4 Tetrafluoroethylene rCF 1.319 1.500 0.181
C2Cl4 Tetrachloroethylene rCCl 1.718 1.500 -0.218
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.038 -0.362
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.685 -0.134
GaAs Gallium arsenide rGaAs 2.530 2.188 -0.342
MgO magnesium oxide rMgO 1.749 1.632 -0.117
LiOH lithium hydroxide rOH 0.969 0.845 -0.124
ZnS Zinc sulfide rSZn 2.046 2.149 0.103
Si2H6 disilane rSiSi 2.320 2.188 -0.132
ClNO Nitrosyl chloride rNCl 1.975 1.771 -0.204
HNCS Isothiocyanic acid rCS 1.567 1.184 -0.382
HNCS Isothiocyanic acid rCN 1.207 1.579 0.372
CH3SO2NH2 methanesulfonamide rCN 1.207 1.722 0.515
HO2 Hydroperoxy radical rOO 1.331 1.229 -0.102
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.630 0.117
LiCl- lithium chloride anion rLiCl 2.180 3.110 0.930
C2Cl2 dichloroacetylene rCC 1.246 1.374 0.128
LiH Lithium Hydride rLiH 1.595 1.262 -0.333
HClO4 perchloric acid rOH 0.980 3.324 2.344
HClO4 perchloric acid rOCl 1.641 1.419 -0.222
HClO4 perchloric acid rOCl 1.414 1.629 0.215
NaH sodium hydride rNaH 1.887 1.287 -0.599
NaCl Sodium Chloride rNaCl 2.361 1.700 -0.661
NaBr Sodium Bromide rNaBr 2.502 1.990 -0.512
KH Potassium hydride rKH 2.243 1.645 -0.597
KBr Potassium Bromide rKBr 2.821 2.996 0.175
O2- oxygen diatomic anion rOO 1.350 1.226 -0.124
O2 Oxygen diatomic rOO 1.208 1.105 -0.102
SF4 Sulfur tetrafluoride rSF 1.646 1.526 -0.120
SF4 Sulfur tetrafluoride rSF 1.545 1.645 0.100
KF Potassium Fluoride rKF 2.171 1.895 -0.277
LiF lithium fluoride rLiF 1.564 1.362 -0.201
Cl2O Dichlorine monoxide rClO 1.696 1.886 0.190
He2+ helium dimer cation rHeHe 1.081 0.543 -0.538
O3 Ozone rOO 1.278 1.168 -0.110
HBr+ hydrogen bromide cation rHBr 1.448 1.782 0.333
BN boron nitride rBN 1.325 1.203 -0.122
SiO Silicon monoxide rSiO 1.510 1.400 -0.110
N2O4 Dinitrogen tetroxide rNN 1.782 1.632 -0.150
N2O3 Dinitrogen trioxide rNN 1.864 1.541 -0.323
SiF silicon monofluoride rSiF 1.604 1.026 -0.578
GaO Gallium monoxide rOGa 1.743 1.621 -0.122
LiK Lithium Potassium rLiK 3.270 3.666 0.396
MgS magnesium sulfide rMgS 2.143 1.933 -0.209
NaK Sodium Potassium rNaK 3.589 3.847 0.258
GaP Gallium monophosphide rPGa 2.450 1.214 -1.236
GaP Gallium monophosphide rPGa 2.110 1.155 -0.955
SiP Silicon monophosphide rSiP 2.078 1.874 -0.204
C4 Carbon tetramer rCC 1.304 1.201 -0.103
Ne2+ Neon dimer cation rNeNe 1.765 5.418 3.653
Ne2 Neon dimer rNeNe 3.100 2.715 -0.385
P2+ phosphorus dimer cation rPP 1.986 1.782 -0.204
PS phosphorus sulfide rPS 1.900 1.535 -0.365
ClOOCl Dichlorine dioxide rOO 1.426 1.189 -0.237
NaLi lithium sodium rLiNa 2.889 1.592 -1.297
Ar2 Argon dimer rArAr 3.758 4.749 0.991
Si2 Silicon diatomic rSiSi 2.246 1.864 -0.382
GaH Gallium monohydride rGaH 1.663 1.541 -0.122
TiH Titanium monohydride rHTi 1.785 1.512 -0.273
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.140 0.110
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.248 0.208
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.069 -0.171
CrH Chromium hydride rHCr 1.655 0.929 -0.726
NBr nitrogen monobromide rNBr 1.765 1.996 0.231
ZnH2 Zinc hydride rZnH 1.535 1.693 0.158
Be2 Beryllium diatomic rBeBe 2.460 1.504 -0.956
AsF Arsenic monofluoride rFAs 1.736 1.847 0.111
FO2 Dioxygen monofluoride rOO 1.200 1.094 -0.106
FSN Thiazyl fluoride rFS 1.643 1.441 -0.202
CaS Calcium sulfide rSCa 2.318 1.822 -0.495
As2 Arsenic diatomic rAsAs 2.103 1.934 -0.168
Na2 Sodium diatomic rNaNa 3.079 4.750 1.672
K2 Potassium dimer rKK 3.905 2.808 -1.097
AsN Arsenic mononitride rNAs 1.618 1.370 -0.248
Mg2 Magnesium diatomic rMgMg 3.891 1.705 -2.185
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
ScH Scandium monohydride rScH 1.775 1.221 -0.554
HCS+ Thioformyl cation rCS 1.478 1.343 -0.135
ONNO NO dimer rNN 2.236 1.230 -1.006
CaC Calcium monocarbide rCCa 2.302 1.072 -1.230
ZnCN Zinc monocyanide rCZn 1.950 1.775 -0.175
NaS Sodium sulfide rNaS 2.489 1.668 -0.821
99 molecules.