return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 HSEh1PBE/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.618 0.133
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.917 0.118
C2H6O2S Dimethyl sulfone rSO 1.431 1.621 0.190
C2H6O2S Dimethyl sulfone rCS 1.777 1.957 0.180
CF2Cl2 difluorodichloromethane rCCl 1.744 1.882 0.138
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.915 0.163
C3H3NO Isoxazole rCH 1.075 1.429 0.354
CHF2CHF2 1,1,2,2-tetrafluoroethane rCC 1.511 1.628 0.117
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.504 0.109
C4H10O Methyl propyl ether rCC 1.530 1.098 -0.432
C4H10O Methyl propyl ether rCH 1.099 1.456 0.357
CH3OCl methyl hypochlorite rOCl 1.674 1.799 0.125
CHFClBr fluorochlorobromomethane rCCl 1.745 1.877 0.132
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.511 0.104
GaAs Gallium arsenide rGaAs 2.530 2.154 -0.376
CaO Calcium monoxide rOCa 1.822 2.137 0.315
LiOH lithium hydroxide rLiO 1.582 1.451 -0.130
GeH3CH3 methyl germane rGeH 1.529 1.408 -0.121
CFCl chlorofluoromethylene rCCl 1.714 1.892 0.178
HCCl Chloromethylene rCCl 1.696 1.816 0.120
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.814 0.110
SF6 Sulfur Hexafluoride rSF 1.561 1.721 0.160
SO2F2 Sulfuryl fluoride rFS 1.530 1.750 0.220
SO2F2 Sulfuryl fluoride rOS 1.405 1.601 0.196
C4H6 1-Methylcyclopropene rCH 1.085 4.246 3.161
C4H6 1-Methylcyclopropene rCH 1.087 3.463 2.376
C4H6 1-Methylcyclopropene rCC 1.476 2.270 0.794
C4H6 1-Methylcyclopropene rCH 1.087 1.832 0.745
C4H6 1-Methylcyclopropene rCH 1.098 1.788 0.690
C4H6 1-Methylcyclopropene rCH 1.098 1.778 0.680
C4H6 1-Methylcyclopropene rCH 1.070 1.515 0.445
C4H6 1-Methylcyclopropene rCC 1.515 1.100 -0.415
C4H6 1-Methylcyclopropene rCC 1.300 1.509 0.209
CH3SO2NH2 methanesulfonamide rCN 1.207 1.950 0.743
OH- hydroxide anion rOH 0.964 1.100 0.136
SeO2 Selenium dioxide rSeO 1.607 1.725 0.118
SO2 Sulfur dioxide rSO 1.432 1.607 0.174
SO3 Sulfur trioxide rSO 1.418 1.622 0.204
LiBr Lithium Bromide rLiBr 2.170 2.050 -0.120
HClO4 perchloric acid rOCl 1.641 2.060 0.419
HClO4 perchloric acid rOCl 1.404 1.790 0.386
HClO4 perchloric acid rOCl 1.414 1.788 0.374
NaH sodium hydride rNaH 1.887 1.667 -0.219
HCl+ hydrogen chloride cation rHCl 1.315 1.424 0.109
NaCl Sodium Chloride rNaCl 2.361 2.209 -0.152
PF5 Phosphorus pentafluoride rPF 1.534 1.666 0.132
NaF sodium fluoride rNaF 1.926 1.762 -0.164
NaI Sodium Iodide rNaI 2.711 2.542 -0.169
KH Potassium hydride rKH 2.243 2.102 -0.140
N2 Nitrogen diatomic rNN 1.213 1.368 0.156
O2+ diatomic oxygen cation rOO 1.116 1.233 0.117
Cl2+ chlorine diatomic cation rClCl 1.892 2.068 0.176
Cl2 Chlorine diatomic rClCl 1.988 2.100 0.112
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 1.742 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 1.439 -0.125
FNO Nitrosyl fluoride rNO 1.136 1.260 0.124
ClF Chlorine monofluoride rFCl 1.628 1.729 0.101
ClF3 Chlorine trifluoride rFCl 1.597 1.864 0.267
ClF3 Chlorine trifluoride rFCl 1.697 1.849 0.152
He2+ helium diatomic cation rHeHe 1.081 1.248 0.167
HeH+ Helium hydride cation rHHe 0.790 0.944 0.154
FNO2 Nitryl fluoride rNO 1.180 1.292 0.112
CaBr Calcium monobromide rCaBr 2.594 2.706 0.113
NCl3 nitrogen trichloride rNCl 1.754 1.863 0.110
OClO Chlorine dioxide rClO 1.470 1.783 0.314
NO+ nitric oxide cation rNO 1.066 1.187 0.121
LiI Lithium Iodide rLiI 2.392 2.281 -0.111
GaO Gallium monoxide rOGa 1.743 1.399 -0.344
GeS Germanium monosulfide rSGe 2.012 1.858 -0.154
LiK Lithium Potassium rLiK 3.270 3.111 -0.159
NaK Sodium Potassium rNaK 3.589 2.833 -0.756
ScO Scandium monoxide rOSc 1.668 1.865 0.197
GaP Gallium monophosphide rPGa 2.450 2.046 -0.404
GaP Gallium monophosphide rPGa 2.110 1.769 -0.341
GeSe Germanium monoselenide rGeSe 2.135 1.995 -0.140
Ne2+ Neon diatomic cation rNeNe 1.765 1.638 -0.127
Ne2 Neon diatomic rNeNe 3.100 3.000 -0.100
NCl nitrogen monochloride rNCl 1.611 1.785 0.175
ClOOCl Dichlorine dioxide rOCl 1.704 1.851 0.147
NaLi lithium sodium rLiNa 2.889 2.463 -0.426
LiS Lithium monosulfide rLiS 2.150 2.020 -0.130
NaO sodium monoxide rONa 2.052 1.883 -0.169
Ar2+ Argon diatomic cation rArAr 2.320 2.479 0.159
GaCl3 Gallium trichloride rClGa 2.180 2.025 -0.155
SeF4 Selenium tetrafluoride rFSe 1.682 1.839 0.157
GeH3F monofluorogermane rGeH 1.515 1.413 -0.102
GaH Gallium monohydride rGaH 1.663 1.353 -0.310
GeH germylidene rGeH 1.588 1.406 -0.182
XeF2 Xenon difluoride rFXe 1.974 2.245 0.270
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.747 0.208
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.599 0.190
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.741 0.145
XeF4 Xenon tetrafluoride rFXe 1.935 2.236 0.301
NH3BF3 Amminetrifluoroboron rBN 1.673 2.014 0.341
KrF2 Krypton difluoride rFKr 1.875 2.067 0.192
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.286 0.256
SF5Cl sulfur chloropentafluoride rFS 1.576 1.719 0.143
SO+ sulfur monoxide cation rOS 1.424 1.539 0.115
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
HSSSH trisulfane rHS 1.344 2.095 0.751
GaF Gallium monofluoride rFGa 1.774 1.430 -0.345
NBr nitrogen monobromide rNBr 1.765 1.873 0.108
MgH magnesium monohydride rMgH 1.730 1.626 -0.103
IO Iodine monoxide rIO 1.868 2.043 0.175
GeF Germanium monofluoride rFGe 1.745 1.603 -0.142
GeF+ Germanium monofluoride cation rFGe 1.665 1.554 -0.111
ClO Monochlorine monoxide rClO 1.596 1.750 0.154
SCl sulfur monochloride rSCl 1.975 2.080 0.104
BrO Bromine monoxide rOBr 1.718 1.839 0.121
BrO+ Bromine monoxide cation rOBr 1.635 1.753 0.118
GaCl Gallium monochloride rClGa 2.202 1.893 -0.308
FSN Thiazyl fluoride rNS 1.448 1.576 0.128
S4 Sulfur tetramer rSS 2.155 2.258 0.103
CaS Calcium sulfide rSCa 2.318 2.461 0.143
GeO Germanium monoxide rOGe 1.625 1.445 -0.180
AlP Aluminum monophosphide rAlP 2.400 2.076 -0.324
AlP Aluminum monophosphide rAlP 2.220 1.917 -0.303
AlP Aluminum monophosphide rAlP 2.260 2.076 -0.184
SSO Disulfur monoxide rSO 1.456 1.614 0.158
SSO Disulfur monoxide rSS 1.884 1.985 0.101
OPCl Phosphorus oxychloride rPCl 2.059 2.185 0.127
GaBr Gallium monobromide rGaBr 2.352 2.029 -0.324
GeH2 germylene rGeH 1.588 1.432 -0.156
S2N2 Disulfur dinitride rNS 1.642 1.759 0.117
Na2 Sodium diatomic rNaNa 3.079 2.381 -0.698
K2 Potassium diatomic rKK 3.905 3.457 -0.448
Mg2 Magnesium diatomic rMgMg 3.891 2.702 -1.188
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.761 0.356
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.914 0.311
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.885 0.172
SFCl Sulfur chloride fluoride rSCl 1.994 2.129 0.135
CaC Calcium monocarbide rCCa 2.302 2.499 0.197
ZnCN Zinc monocyanide rCZn 1.950 1.531 -0.419
NaS Sodium sulfide rNaS 2.489 2.229 -0.260
140 molecules.