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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=FULL/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 1.665 0.180
C2H6O2S Dimethyl sulfone rSO 1.431 1.664 0.233
C2H6O2S Dimethyl sulfone rCS 1.777 1.906 0.129
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
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 1.440 0.365
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 1.103 -0.427
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 1.866 0.121
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 2.108 -0.422
CaO Calcium monoxide rOCa 1.822 2.276 0.454
LiOH lithium hydroxide rLiO 1.582 1.442 -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 1.702 0.141
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 1.744 0.214
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 1.527 0.457
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 1.928 0.721
OH- hydroxide anion rOH 0.964 1.093 0.129
CCl carbon monochloride rCCl 1.649 1.786 0.137
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 0.199
LiBr Lithium Bromide rLiBr 2.170 2.048 -0.122
NaH sodium hydride rNaH 1.887 1.655 -0.231
NaCl Sodium Chloride rNaCl 2.361 2.238 -0.122
NaBr Sodium Bromide rNaBr 2.502 2.316 -0.186
PF5 Phosphorus pentafluoride rPF 1.534 1.643 0.109
NaF sodium fluoride rNaF 1.926 1.734 -0.192
NaI Sodium Iodide rNaI 2.711 2.550 -0.161
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 1.228 0.131
O2 Oxygen diatomic rOO 1.208 1.308 0.100
Cl2+ chlorine diatomic cation rClCl 1.892 2.094 0.203
Cl2 Chlorine diatomic rClCl 1.988 2.093 0.106
HN3 hydrogen azide rNH 0.975 1.082 0.107
F2SO Thionyl Fluoride rFS 1.585 1.746 0.160
F2SO Thionyl Fluoride rOS 1.413 1.545 0.133
GaF3 Gallium trifluoride rFGa 1.725 1.601 -0.124
SF4 Sulfur tetrafluoride rSF 1.545 1.719 0.174
LiF lithium fluoride rLiF 1.564 1.437 -0.127
FNO Nitrosyl fluoride rNO 1.136 1.301 0.165
ClF3 Chlorine trifluoride rFCl 1.597 7.710 6.113
ClF3 Chlorine trifluoride rFCl 1.697 1.855 0.159
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 2.719 0.125
N2O Nitrous oxide rNN 1.128 1.305 0.176
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 3.115 -0.155
NS+ nitrogen sulfide cation rNS 1.440 1.667 0.227
NaK Sodium Potassium rNaK 3.589 2.831 -0.758
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 2.042 -0.408
GaP Gallium monophosphide rPGa 2.110 1.892 -0.218
LiO lithium oxide rLiO 1.688 1.583 -0.105
Ne2+ Neon diatomic cation rNeNe 1.765 1.557 -0.208
NCl nitrogen monochloride rNCl 1.611 1.778 0.167
ClOOCl Dichlorine dioxide rOCl 1.704 1.825 0.121
NaLi lithium sodium rLiNa 2.889 2.462 -0.427
LiS Lithium monosulfide rLiS 2.150 2.018 -0.132
NaO sodium monoxide rONa 2.052 1.853 -0.198
S3 Sulfur trimer rSS 1.917 2.023 0.106
BrNO Nitrosyl bromide rNO 1.146 1.280 0.134
GaCl3 Gallium trichloride rClGa 2.180 2.037 -0.143
SeF4 Selenium tetrafluoride rFSe 1.682 1.822 0.140
GaH Gallium monohydride rGaH 1.663 1.437 -0.226
GeH germylidene rGeH 1.588 1.473 -0.115
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 1.733 0.194
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.733 0.137
XeF4 Xenon tetrafluoride rFXe 1.935 13.192 11.257
NH3BF3 Amminetrifluoroboron rBN 1.673 1.997 0.324
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 4.066 2.099
SO+ sulfur monoxide cation rOS 1.424 1.699 0.275
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 2.242 0.202
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.062 -0.178
HSSSH trisulfane rHS 1.344 2.098 0.754
GaF Gallium monofluoride rFGa 1.774 1.438 -0.336
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 1.526 -0.126
MgH magnesium monohydride rMgH 1.730 1.604 -0.125
Be2 Beryllium diatomic rBeBe 2.460 3.616 1.156
AlH2 aluminum dihydride rAlH 1.590 1.490 -0.100
IO Iodine monoxide rIO 1.868 2.006 0.138
ClO Monochlorine monoxide rClO 1.596 1.719 0.123
SCl sulfur monochloride rSCl 1.975 2.081 0.106
CaCl calcium monochloride rClCa 2.437 2.588 0.151
N2H2 (E)-diazene rNN 1.252 1.357 0.106
GaCl Gallium monochloride rClGa 2.202 1.904 -0.298
PN Phosphorus mononitride rPN 1.491 1.618 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 2.070 -0.330
AlP Aluminum monophosphide rAlP 2.260 2.070 -0.190
SSO Disulfur monoxide rSO 1.456 1.632 0.176
SSO Disulfur monoxide rSS 1.884 2.026 0.141
OPCl Phosphorus oxychloride rPCl 2.059 2.205 0.147
GaBr Gallium monobromide rGaBr 2.352 2.036 -0.316
S2+ sulfur diatomic cation rSS 1.825 2.018 0.193
GeH2 germylene rGeH 1.588 1.477 -0.111
S2N2 Disulfur dinitride rNS 1.642 1.816 0.174
Na2 Sodium diatomic rNaNa 3.079 2.360 -0.718
K2 Potassium diatomic rKK 3.905 3.470 -0.435
Mg2 Magnesium diatomic rMgMg 3.891 2.821 -1.069
ScH Scandium monohydride rScH 1.775 1.880 0.104
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 2.527 0.225
NaS Sodium sulfide rNaS 2.489 2.225 -0.264
156 molecules.