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 B2PLYP/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.935 0.136
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.618 0.133
C2H6O2S Dimethyl sulfone rCS 1.777 1.979 0.202
C2H6O2S Dimethyl sulfone rSO 1.431 1.627 0.196
CH3NO2 Methane, nitro- rNO 1.224 1.328 0.104
CF2Cl2 difluorodichloromethane rCCl 1.744 1.888 0.144
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.915 0.163
ClCOClCO Oxalyl chloride rCCl 1.744 1.858 0.114
C4H8O2 Ethyl acetate rCO 1.448 1.553 0.105
C3H3NO Isoxazole rCH 1.075 1.438 0.363
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.505 0.110
C4H10O Methyl propyl ether rCC 1.530 1.100 -0.430
C4H10O Methyl propyl ether rCH 1.099 1.463 0.364
CHFClBr fluorochlorobromomethane rCCl 1.745 1.882 0.137
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.527 0.120
CH3NO nitrosomethane rCN 1.482 1.587 0.105
GaAs Gallium arsenide rGaAs 2.530 2.062 -0.468
CaO Calcium monoxide rOCa 1.822 2.077 0.255
LiOH lithium hydroxide rLiO 1.582 1.451 -0.131
CFCl chlorofluoromethylene rCCl 1.714 1.901 0.187
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.823 0.119
SF6 Sulfur Hexafluoride rSF 1.561 1.721 0.160
ClNO Nitrosyl chloride rNO 1.139 1.252 0.113
C4H6 1-Methylcyclopropene rCH 1.085 4.264 3.179
C4H6 1-Methylcyclopropene rCH 1.087 3.485 2.398
C4H6 1-Methylcyclopropene rCC 1.476 2.278 0.802
C4H6 1-Methylcyclopropene rCH 1.087 1.837 0.750
C4H6 1-Methylcyclopropene rCH 1.098 1.791 0.693
C4H6 1-Methylcyclopropene rCH 1.098 1.782 0.684
C4H6 1-Methylcyclopropene rCH 1.070 1.524 0.454
C4H6 1-Methylcyclopropene rCC 1.515 1.102 -0.413
C4H6 1-Methylcyclopropene rCC 1.300 1.519 0.219
CH3SO2NH2 methanesulfonamide rCN 1.207 1.995 0.788
OH- hydroxide anion rOH 0.964 1.105 0.141
NHCl2 dichloroamine rNCl 1.760 1.860 0.100
TeO2 Tellurium Dioxide rOTe 1.830 1.955 0.125
SeO2 Selenium dioxide rSeO 1.607 1.764 0.157
SO2 Sulfur dioxide rSO 1.432 1.639 0.207
SO3 Sulfur trioxide rSO 1.418 1.647 0.230
LiBr Lithium Bromide rLiBr 2.170 2.047 -0.123
HCl+ hydrogen chloride cation rHCl 1.315 1.420 0.105
NaCl Sodium Chloride rNaCl 2.361 2.211 -0.150
PF5 Phosphorus pentafluoride rPF 1.534 1.660 0.126
NaF sodium fluoride rNaF 1.926 1.757 -0.169
NaI Sodium Iodide rNaI 2.711 2.547 -0.164
KH Potassium hydride rKH 2.243 2.105 -0.137
HNO3 Nitric acid rNO 1.199 1.310 0.111
HNO3 Nitric acid rNO 1.211 1.317 0.106
HNO3 Nitric acid rNO 1.406 1.509 0.103
N2 Nitrogen diatomic rNN 1.213 1.392 0.179
O2+ diatomic oxygen cation rOO 1.116 1.292 0.175
Cl2+ chlorine diatomic cation rClCl 1.892 2.090 0.198
Cl2 Chlorine diatomic rClCl 1.988 2.107 0.119
HN3 hydrogen azide rNH 0.975 1.080 0.105
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 1.442 -0.122
FNO Nitrosyl fluoride rNO 1.136 1.280 0.144
ClF Chlorine monofluoride rFCl 1.628 1.730 0.102
ClF3 Chlorine trifluoride rFCl 1.597 1.906 0.310
ClF3 Chlorine trifluoride rFCl 1.697 1.876 0.179
HeH+ Helium hydride cation rHHe 0.790 0.937 0.147
FNO2 Nitryl fluoride rNO 1.180 1.311 0.131
CaBr Calcium monobromide rCaBr 2.594 2.713 0.120
N2O Nitrous oxide rNN 1.128 1.247 0.119
NCl3 nitrogen trichloride rNCl 1.754 1.880 0.127
OClO Chlorine dioxide rClO 1.470 1.796 0.326
NO+ nitric oxide cation rNO 1.066 1.223 0.157
NO2 Nitrogen dioxide rNO 1.193 1.312 0.119
LiI Lithium Iodide rLiI 2.392 2.277 -0.115
GaO Gallium monoxide rOGa 1.743 1.443 -0.300
GeS Germanium monosulfide rSGe 2.012 1.892 -0.120
ScO Scandium monoxide rOSc 1.668 1.872 0.204
GaP Gallium monophosphide rPGa 2.450 1.990 -0.460
GaP Gallium monophosphide rPGa 2.110 1.829 -0.281
GeSe Germanium monoselenide rGeSe 2.135 2.027 -0.107
Ne2+ Neon diatomic cation rNeNe 1.765 1.600 -0.165
NCl nitrogen monochloride rNCl 1.611 1.794 0.184
ClOOCl Dichlorine dioxide rOCl 1.704 1.851 0.146
NaLi lithium sodium rLiNa 2.889 2.457 -0.432
LiS Lithium monosulfide rLiS 2.150 2.019 -0.131
NaO sodium monoxide rONa 2.052 1.877 -0.175
Ar2+ Argon diatomic cation rArAr 2.320 2.442 0.122
S3 Sulfur trimer rSS 1.917 2.017 0.100
GaCl3 Gallium trichloride rClGa 2.180 2.034 -0.147
TeO Tellurium monoxide rOTe 1.825 1.931 0.106
SeF4 Selenium tetrafluoride rFSe 1.682 1.835 0.153
GaH Gallium monohydride rGaH 1.663 1.414 -0.249
GeH germylidene rGeH 1.588 1.428 -0.160
XeF2 Xenon difluoride rFXe 1.974 13.357 11.383
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.757 0.218
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.602 0.193
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.745 0.149
XeF4 Xenon tetrafluoride rFXe 1.935 12.172 10.237
NH3BF3 Amminetrifluoroboron rBN 1.673 2.045 0.372
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.295 0.265
SF5Cl sulfur chloropentafluoride rFS 1.576 1.722 0.146
SO+ sulfur monoxide cation rOS 1.424 1.577 0.153
SO Sulfur monoxide rSO 1.481 1.606 0.125
SO Sulfur monoxide rOS 1.500 1.623 0.123
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.250 0.210
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.064 -0.176
GaF Gallium monofluoride rFGa 1.774 1.437 -0.337
MgH magnesium monohydride rMgH 1.730 1.619 -0.111
IO Iodine monoxide rIO 1.868 2.044 0.176
GeF Germanium monofluoride rFGe 1.745 1.627 -0.118
ClO Monochlorine monoxide rClO 1.596 1.756 0.160
SCl sulfur monochloride rSCl 1.975 2.090 0.114
BrO Bromine monoxide rOBr 1.718 1.844 0.127
BrO+ Bromine monoxide cation rOBr 1.635 1.754 0.119
GaCl Gallium monochloride rClGa 2.202 1.960 -0.241
FSN Thiazyl fluoride rNS 1.448 1.576 0.128
FSN Thiazyl fluoride rFS 1.643 1.745 0.102
S4 Sulfur tetramer rSS 2.155 2.639 0.484
CaS Calcium sulfide rSCa 2.318 2.456 0.138
GeO Germanium monoxide rOGe 1.625 1.478 -0.147
AlP Aluminum monophosphide rAlP 2.400 2.081 -0.319
AlP Aluminum monophosphide rAlP 2.220 1.921 -0.299
AlP Aluminum monophosphide rAlP 2.260 2.081 -0.179
SSO Disulfur monoxide rSO 1.456 1.644 0.188
SSO Disulfur monoxide rSS 1.884 2.021 0.137
OPCl Phosphorus oxychloride rPCl 2.059 2.209 0.150
GaBr Gallium monobromide rGaBr 2.352 2.098 -0.255
GeH2 germylene rGeH 1.588 1.446 -0.143
S2N2 Disulfur dinitride rNS 1.642 1.791 0.149
Na2 Sodium diatomic rNaNa 3.079 2.378 -0.701
ClOF3 Chlorine trifluoride oxide rFCl 1.603 2.019 0.416
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.749 0.344
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.965 0.252
C5H6 Propellane rCC 1.596 1.721 0.125
C2H3NO Nitrosoethylene rCN 1.439 1.540 0.101
SFCl Sulfur chloride fluoride rSCl 1.994 2.133 0.139
CaC Calcium monocarbide rCCa 2.302 2.549 0.248
ZnCN Zinc monocyanide rCZn 1.950 1.828 -0.121
NaS Sodium sulfide rNaS 2.489 2.229 -0.259
135 molecules.