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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 MP2/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH2CONH2 Urea rCN 1.378 1.485 0.107
CH3CSNH2 Ethanethioamide rCN 1.356 1.466 0.110
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.666 0.181
C2H6O2S Dimethyl sulfone rSO 1.431 1.665 0.234
C2H6O2S Dimethyl sulfone rCS 1.777 1.907 0.130
CHF2Cl difluorochloromethane rCCl 1.747 1.878 0.131
CH3NO2 Methane, nitro- rNO 1.224 1.327 0.103
CF2Cl2 difluorodichloromethane rCCl 1.744 1.873 0.129
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.892 0.140
C2F6 hexafluoroethane rCC 1.560 1.665 0.105
C3F8 perfluoropropane rCC 1.546 1.647 0.101
ClCOClCO Oxalyl chloride rCCl 1.744 1.858 0.114
C6H5NO2 Nitrobenzene rNO 1.223 1.328 0.105
C4H8O2 Ethyl acetate rCO 1.448 1.559 0.111
CH2N2 diazirine rNN 1.228 1.403 0.175
C3H3NO Isoxazole rCH 1.075 1.441 0.366
C2H4O3 trioxolane124 rCN 1.303 2.247 0.944
CH2NN diazomethane rCN 1.300 1.412 0.112
CBrClF2 Methane, bromochlorodifluoro- rCCl 1.736 1.890 0.154
CHF2CHF2 1,1,2,2-tetrafluoroethane rCC 1.511 1.622 0.111
C4H10O Methyl propyl ether rCC 1.530 1.104 -0.426
C4H10O Methyl propyl ether rCH 1.099 1.460 0.361
CH3OCl methyl hypochlorite rOCl 1.674 1.796 0.122
CHFClBr fluorochlorobromomethane rCCl 1.745 1.867 0.122
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.511 0.104
CH3NO nitrosomethane rNO 1.211 1.319 0.108
GaAs Gallium arsenide rGaAs 2.530 2.109 -0.421
CaO Calcium monoxide rOCa 1.822 2.299 0.477
LiOH lithium hydroxide rLiO 1.582 1.443 -0.139
CFCl chlorofluoromethylene rCCl 1.714 1.889 0.175
HCCl Chloromethylene rCCl 1.696 1.811 0.115
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.816 0.112
SF6 Sulfur Hexafluoride rSF 1.561 1.703 0.142
HOCO+ Hydrocarboxyl cation rCO 1.209 1.317 0.108
ClNO Nitrosyl chloride rNO 1.139 1.262 0.123
SO2F2 Sulfuryl fluoride rFS 1.530 1.745 0.215
SO2F2 Sulfuryl fluoride rOS 1.405 1.582 0.177
C4H6 1-Methylcyclopropene rCH 1.085 4.286 3.201
C4H6 1-Methylcyclopropene rCH 1.087 3.500 2.413
C4H6 1-Methylcyclopropene rCC 1.476 2.283 0.807
C4H6 1-Methylcyclopropene rCH 1.087 1.842 0.755
C4H6 1-Methylcyclopropene rCH 1.098 1.795 0.697
C4H6 1-Methylcyclopropene rCH 1.098 1.788 0.690
C4H6 1-Methylcyclopropene rCH 1.070 1.528 0.458
C4H6 1-Methylcyclopropene rCC 1.515 1.105 -0.410
C4H6 1-Methylcyclopropene rCC 1.300 1.523 0.223
CH3SO2NH2 methanesulfonamide rCN 1.207 1.929 0.722
OH- hydroxide anion rOH 0.964 1.093 0.129
SeO2 Selenium dioxide rSeO 1.607 1.742 0.135
SO2 Sulfur dioxide rSO 1.432 1.625 0.193
SO3 Sulfur trioxide rSO 1.418 1.617 0.200
LiBr Lithium Bromide rLiBr 2.170 2.048 -0.122
NaH sodium hydride rNaH 1.887 1.657 -0.229
NaCl Sodium Chloride rNaCl 2.361 2.215 -0.146
NaBr Sodium Bromide rNaBr 2.502 2.319 -0.183
PF5 Phosphorus pentafluoride rPF 1.534 1.644 0.110
NaF sodium fluoride rNaF 1.926 1.749 -0.176
NaI Sodium Iodide rNaI 2.711 2.555 -0.156
KH Potassium hydride rKH 2.243 2.104 -0.139
HNO3 Nitric acid rNO 1.199 1.312 0.113
SOCl2 thionyl chloride rSCl 2.076 2.319 0.243
N2 Nitrogen diatomic rNN 1.213 1.413 0.201
N2 Nitrogen diatomic rNN 1.098 1.229 0.131
O2 Oxygen diatomic rOO 1.208 1.308 0.101
Cl2+ chlorine diatomic cation rClCl 1.892 2.094 0.203
Cl2 Chlorine diatomic rClCl 1.988 2.094 0.106
HN3 hydrogen azide rNH 0.975 1.082 0.107
F2SO Thionyl Fluoride rFS 1.585 1.746 0.161
F2SO Thionyl Fluoride rOS 1.413 1.545 0.133
GaF3 Gallium trifluoride rFGa 1.725 1.602 -0.123
SF4 Sulfur tetrafluoride rSF 1.545 1.720 0.175
LiF lithium fluoride rLiF 1.564 1.437 -0.126
FNO Nitrosyl fluoride rNO 1.136 1.302 0.166
ClF3 Chlorine trifluoride rFCl 1.597 7.709 6.112
ClF3 Chlorine trifluoride rFCl 1.697 1.852 0.155
HeH+ Helium hydride cation rHHe 0.790 0.919 0.130
FNO2 Nitryl fluoride rNO 1.180 1.309 0.129
CaBr Calcium monobromide rCaBr 2.594 2.717 0.123
N2O Nitrous oxide rNN 1.128 1.305 0.177
NCl3 nitrogen trichloride rNCl 1.754 1.880 0.127
OClO Chlorine dioxide rClO 1.470 1.818 0.348
NO+ nitric oxide cation rNO 1.066 1.284 0.218
NO2 Nitrogen dioxide rNO 1.193 1.298 0.105
LiI Lithium Iodide rLiI 2.392 2.278 -0.114
N2O3 Dinitrogen trioxide rNN 1.864 2.106 0.242
N2O3 Dinitrogen trioxide rNO 1.142 1.295 0.153
N2O3 Dinitrogen trioxide rNO 1.202 1.315 0.113
LiK Lithium Potassium rLiK 3.270 3.131 -0.139
NS+ nitrogen sulfide cation rNS 1.440 1.668 0.228
NaK Sodium Potassium rNaK 3.589 2.847 -0.742
ScO Scandium monoxide rOSc 1.668 1.870 0.202
FO Oxygen monofluoride rFO 1.354 1.501 0.147
GaP Gallium monophosphide rPGa 2.450 2.043 -0.407
GaP Gallium monophosphide rPGa 2.110 1.887 -0.223
LiO lithium oxide rLiO 1.688 1.577 -0.111
Ne2+ Neon diatomic cation rNeNe 1.765 1.557 -0.208
NCl nitrogen monochloride rNCl 1.611 1.778 0.167
AlS Aluminum sulfide rAlS 2.029 1.921 -0.108
ClOOCl Dichlorine dioxide rOCl 1.704 1.826 0.121
NaLi lithium sodium rLiNa 2.889 2.486 -0.403
LiS Lithium monosulfide rLiS 2.150 2.018 -0.132
NaO sodium monoxide rONa 2.052 1.866 -0.185
S3 Sulfur trimer rSS 1.917 2.024 0.107
BrNO Nitrosyl bromide rNO 1.146 1.280 0.134
GaCl3 Gallium trichloride rClGa 2.180 2.038 -0.143
SeF4 Selenium tetrafluoride rFSe 1.682 1.822 0.140
GaH Gallium monohydride rGaH 1.663 1.427 -0.236
GeH germylidene rGeH 1.588 1.475 -0.113
FSSF Difluorodisulfane rSS 1.890 2.084 0.194
XeF2 Xenon difluoride rFXe 1.974 13.185 11.211
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.609 0.200
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.734 0.195
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.734 0.138
XeF4 Xenon tetrafluoride rFXe 1.935 13.192 11.257
NH3BF3 Amminetrifluoroboron rBN 1.673 1.999 0.326
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.274 0.244
SF5Cl sulfur chloropentafluoride rFS 1.576 1.709 0.133
CaF Calcium monofluoride rFCa 1.967 4.070 2.103
SO+ sulfur monoxide cation rOS 1.424 1.700 0.276
SO Sulfur monoxide rOS 1.500 1.667 0.167
SO Sulfur monoxide rSO 1.481 1.588 0.107
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.244 0.204
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.062 -0.178
HSSSH trisulfane rHS 1.344 2.098 0.755
GaF Gallium monofluoride rFGa 1.774 1.439 -0.335
NBr nitrogen monobromide rNBr 1.765 1.873 0.108
HNO Nitrosyl hydride rNO 1.209 1.322 0.113
MgH+ magnesium monohydride cation rMgH 1.652 1.525 -0.127
MgH magnesium monohydride rMgH 1.730 1.603 -0.127
Be2 Beryllium diatomic rBeBe 2.460 3.618 1.158
IO Iodine monoxide rIO 1.868 2.006 0.138
ClO Monochlorine monoxide rClO 1.596 1.720 0.124
SCl sulfur monochloride rSCl 1.975 2.081 0.106
CaCl calcium monochloride rClCa 2.437 2.586 0.150
N2H2 (E)-diazene rNN 1.252 1.358 0.106
GaCl Gallium monochloride rClGa 2.202 1.908 -0.294
PN Phosphorus mononitride rPN 1.491 1.617 0.127
FSN Thiazyl fluoride rNS 1.448 1.569 0.121
AlP Aluminum monophosphide rAlP 2.220 1.890 -0.330
AlP Aluminum monophosphide rAlP 2.400 2.071 -0.329
AlP Aluminum monophosphide rAlP 2.260 2.071 -0.189
SSO Disulfur monoxide rSO 1.456 1.633 0.176
SSO Disulfur monoxide rSS 1.884 2.026 0.142
OPCl Phosphorus oxychloride rPCl 2.059 2.206 0.147
GaBr Gallium monobromide rGaBr 2.352 2.039 -0.313
S2+ sulfur diatomic cation rSS 1.825 2.019 0.194
GeH2 germylene rGeH 1.588 1.478 -0.110
S2N2 Disulfur dinitride rNS 1.642 1.817 0.175
Na2 Sodium diatomic rNaNa 3.079 2.370 -0.709
K2 Potassium diatomic rKK 3.905 3.485 -0.421
Mg2 Magnesium diatomic rMgMg 3.891 2.847 -1.043
ScH Scandium monohydride rScH 1.775 1.878 0.103
C5H6 Propellane rCC 1.596 1.746 0.150
H2COO Dioxymethyl radical rCO 1.272 1.417 0.145
SFCl Sulfur chloride fluoride rSCl 1.994 2.115 0.121
CaC Calcium monocarbide rCCa 2.302 2.523 0.221
NaS Sodium sulfide rNaS 2.489 2.227 -0.262
157 molecules.