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 mPW1PW91/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.056 -0.338
NH3NH3 Ammonia Dimer rCC 1.389 1.056 -0.333
CHF2Cl difluorochloromethane rCCl 1.747 1.900 0.153
C2F6 hexafluoroethane rCC 1.560 1.684 0.124
C3F8 perfluoropropane rCC 1.546 1.658 0.112
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.505 0.110
CH2FCl fluorochloromethane rCCl 1.762 1.866 0.104
CH3OCl methyl hypochlorite rOCl 1.674 1.799 0.125
CHFClBr fluorochlorobromomethane rCCl 1.745 1.878 0.133
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.511 0.104
GaAs Gallium arsenide rGaAs 2.530 2.062 -0.468
CaO Calcium monoxide rOCa 1.822 2.140 0.318
ZnS Zinc sulfide rSZn 2.046 1.892 -0.155
GeH3CH3 methyl germane rGeH 1.529 1.409 -0.120
CFCl chlorofluoromethylene rCCl 1.714 1.893 0.179
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.816 0.112
SO2F2 Sulfuryl fluoride rFS 1.530 1.750 0.220
SO2F2 Sulfuryl fluoride rOS 1.405 1.602 0.197
HNCS Isothiocyanic acid rCN 1.207 1.561 0.354
HNCS Isothiocyanic acid rCS 1.567 1.255 -0.312
CH3SO2NH2 methanesulfonamide rCN 1.207 1.948 0.741
OH- hydroxide anion rOH 0.964 1.100 0.136
SeO2 Selenium dioxide rSeO 1.607 1.724 0.117
LiBr Lithium Bromide rLiBr 2.170 2.052 -0.118
HClO4 perchloric acid rOCl 1.641 2.055 0.414
HClO4 perchloric acid rOCl 1.404 1.793 0.389
HClO4 perchloric acid rOCl 1.414 1.791 0.377
NaH sodium hydride rNaH 1.887 1.668 -0.218
HCl+ hydrogen chloride cation rHCl 1.315 1.424 0.109
NaCl Sodium Chloride rNaCl 2.361 2.212 -0.149
NaBr Sodium Bromide rNaBr 2.502 2.311 -0.191
NaF sodium fluoride rNaF 1.926 1.763 -0.163
KH Potassium hydride rKH 2.243 2.103 -0.139
SOCl2 thionyl chloride rSCl 2.076 2.242 0.166
SOCl2 thionyl chloride rSO 1.443 1.560 0.117
CuCl Copper monochloride rCuCl 2.051 1.661 -0.390
O2+ diatomic oxygen cation rOO 1.116 1.234 0.118
Cl2+ chlorine diatomic cation rClCl 1.892 2.068 0.177
Cl2 Chlorine diatomic rClCl 1.988 2.101 0.113
HN3 hydrogen azide rNH 0.975 1.079 0.104
F2SO Thionyl Fluoride rOS 1.413 1.582 0.169
F2SO Thionyl Fluoride rFS 1.585 1.741 0.156
GaF3 Gallium trifluoride rFGa 1.725 1.604 -0.121
SF4 Sulfur tetrafluoride rSF 1.545 1.734 0.189
LiF lithium fluoride rLiF 1.564 1.440 -0.123
ClF Chlorine monofluoride rFCl 1.628 1.729 0.101
ClF3 Chlorine trifluoride rFCl 1.597 1.865 0.268
ClF3 Chlorine trifluoride rFCl 1.697 1.849 0.152
He2+ helium dimer cation rHeHe 1.081 1.249 0.168
FNO2 Nitryl fluoride rNO 1.180 1.293 0.113
CaBr Calcium monobromide rCaBr 2.594 2.707 0.113
OClO Chlorine dioxide rClO 1.470 1.785 0.315
NO+ nitric oxide cation rNO 1.066 1.187 0.121
GaO Gallium monoxide rOGa 1.743 1.401 -0.342
LiK Lithium Potassium rLiK 3.270 3.114 -0.156
MgS magnesium sulfide rMgS 2.143 1.999 -0.143
NaK Sodium Potassium rNaK 3.589 2.838 -0.751
ScO Scandium monoxide rOSc 1.668 1.865 0.197
GaP Gallium monophosphide rPGa 2.450 2.047 -0.403
GaP Gallium monophosphide rPGa 2.110 1.770 -0.340
Ne2+ Neon dimer cation rNeNe 1.765 1.641 -0.124
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
NCl nitrogen monochloride rNCl 1.611 1.786 0.176
ClOOCl Dichlorine dioxide rOCl 1.704 1.849 0.145
NaLi lithium sodium rLiNa 2.889 2.471 -0.418
LiS Lithium monosulfide rLiS 2.150 2.021 -0.129
BrNO Nitrosyl bromide rNBr 2.140 2.021 -0.119
GaCl3 Gallium trichloride rClGa 2.180 2.026 -0.154
CuF Copper monofluoride rCuF 1.745 1.538 -0.207
GaH Gallium monohydride rGaH 1.663 1.354 -0.309
GeH germylidene rGeH 1.588 1.407 -0.181
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.747 0.208
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.600 0.191
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.742 0.146
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.286 0.256
SF5Cl sulfur chloropentafluoride rFS 1.576 1.719 0.143
CaF Calcium monofluoride rFCa 1.967 2.196 0.229
SO+ sulfur monoxide cation rOS 1.424 1.538 0.114
SO Sulfur monoxide rSO 1.481 1.587 0.106
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.247 0.207
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.062 -0.178
GaF Gallium monofluoride rFGa 1.774 1.432 -0.343
NBr nitrogen monobromide rNBr 1.765 1.874 0.109
MgH+ magnesium monohydride cation rMgH 1.652 1.536 -0.116
B2 Boron diatomic rBB 1.590 1.403 -0.187
GeF Germanium monofluoride rFGe 1.745 1.609 -0.137
GeF+ Germanium monofluoride cation rFGe 1.665 1.557 -0.109
ClO Monochlorine monoxide rClO 1.596 1.751 0.155
SCl sulfur monochloride rSCl 1.975 2.081 0.106
CaCl calcium monochloride rClCa 2.437 2.579 0.142
BrO Bromine monoxide rOBr 1.718 1.841 0.124
GaCl Gallium monochloride rClGa 2.202 1.896 -0.306
FSN Thiazyl fluoride rNS 1.448 1.577 0.129
CaS Calcium sulfide rSCa 2.318 2.461 0.143
AlP Aluminum monophosphide rAlP 2.220 1.917 -0.303
AlP Aluminum monophosphide rAlP 2.260 2.076 -0.184
OPCl Phosphorus oxychloride rPCl 2.059 2.186 0.127
As2 Arsenic diatomic rAsAs 2.103 1.994 -0.108
GeH2 germylene rGeH 1.588 1.434 -0.154
S2N2 Disulfur dinitride rNS 1.642 1.759 0.117
K2 Potassium dimer rKK 3.905 3.458 -0.447
Mg2 Magnesium diatomic rMgMg 3.891 3.137 -0.754
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.764 0.359
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.914 0.311
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.885 0.172
Al2 Aluminum diatomic rAlAl 2.701 2.335 -0.366
CaC Calcium monocarbide rCCa 2.302 2.497 0.195
ZnCN Zinc monocyanide rCZn 1.950 1.594 -0.356
NaS Sodium sulfide rNaS 2.489 2.231 -0.258
109 molecules.