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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 MP4/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
Ar2 Argon dimer rArAr 3.758 4.391 0.633
C3H6O 2-Propen-1-ol rOH 0.960 1.508 0.548
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.540 0.449
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.094 -0.446
CH3CH2SH ethanethiol rCH 1.089 1.529 0.440
CH3CH2SH ethanethiol rCH 1.092 1.529 0.437
Be2 Beryllium diatomic rBeBe 2.460 2.024 -0.436
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.525 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.097 -0.425
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.535 0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.533 0.420
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.095 -0.401
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.507 0.396
GaP Gallium monophosphide rPGa 2.450 2.097 -0.353
GaP Gallium monophosphide rPGa 2.450 2.097 -0.353
GaP Gallium monophosphide rPGa 2.450 2.097 -0.353
GaP Gallium monophosphide rPGa 2.450 2.097 -0.353
Mg2 Magnesium diatomic rMgMg 3.891 4.229 0.339
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.414 0.327
AlP Aluminum monophosphide rAlP 2.400 2.073 -0.327
AlP Aluminum monophosphide rAlP 2.400 2.073 -0.327
AlP Aluminum monophosphide rAlP 2.400 2.073 -0.327
C3H3NO Oxazole rCH 1.075 1.401 0.326
C4H8O2 Ethyl acetate rCO 1.203 1.515 0.312
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.527 0.302
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
Al2 Aluminum diatomic rAlAl 2.701 2.994 0.293
CH3CH2SH ethanethiol rCS 1.820 1.529 -0.291
Ne2 Neon dimer rNeNe 3.100 2.820 -0.280
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.524 -0.272
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.526 -0.270
ClF3 Chlorine trifluoride rFCl 1.597 1.828 0.231
ClF3 Chlorine trifluoride rFCl 1.597 1.828 0.231
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.261 0.221
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
N2O3 Dinitrogen trioxide rNN 1.864 2.057 0.193
AlP Aluminum monophosphide rAlP 2.400 2.210 -0.190
AlP Aluminum monophosphide rAlP 2.400 2.210 -0.190
AlP Aluminum monophosphide rAlP 2.400 2.210 -0.190
AlP Aluminum monophosphide rAlP 2.260 2.073 -0.187
AlP Aluminum monophosphide rAlP 2.260 2.073 -0.187
AlP Aluminum monophosphide rAlP 2.260 2.073 -0.187
B2 Boron diatomic rBB 1.590 1.410 -0.180
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.075 -0.165
Si2 Silicon diatomic rSiSi 2.246 2.081 -0.165
Be2 Beryllium diatomic rBeBe 2.460 2.623 0.163
GaP Gallium monophosphide rPGa 2.250 2.097 -0.153
GaP Gallium monophosphide rPGa 2.250 2.097 -0.153
GaP Gallium monophosphide rPGa 2.250 2.097 -0.153
GaP Gallium monophosphide rPGa 2.250 2.097 -0.153
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.752 0.149
AlP Aluminum monophosphide rAlP 2.220 2.073 -0.147
AlP Aluminum monophosphide rAlP 2.220 2.073 -0.147
AlP Aluminum monophosphide rAlP 2.220 2.073 -0.147
AlN Aluminum nitride rNAl 1.786 1.642 -0.144
GaP Gallium monophosphide rPGa 2.240 2.097 -0.143
GaP Gallium monophosphide rPGa 2.240 2.097 -0.143
GaP Gallium monophosphide rPGa 2.240 2.097 -0.143
GaP Gallium monophosphide rPGa 2.240 2.097 -0.143
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
CH3CH2O Ethoxy radical rCC 1.521 1.386 -0.135
ClF3 Chlorine trifluoride rFCl 1.697 1.828 0.131
ClF3 Chlorine trifluoride rFCl 1.697 1.828 0.131
C5H8O Cyclopentanone rCH 1.095 1.217 0.122
BrNO Nitrosyl bromide rNBr 2.140 2.257 0.117
ZnS Zinc sulfide rSZn 2.046 2.161 0.114
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.813 0.100
BC boron monocarbide rBC 1.491 1.396 -0.095
C3H3NO Oxazole rCN 1.395 1.303 -0.092
C2 Carbon diatomic rCC 1.243 1.333 0.091
C2 Carbon diatomic rCC 1.243 1.333 0.091
C12H8 biphenylene rCC 1.524 1.433 -0.091
ScO Scandium monoxide rOSc 1.668 1.758 0.090
BeO beryllium oxide rBeO 1.331 1.418 0.087
C12H8 biphenylene rCC 1.432 1.517 0.085
SeO Selenium monoxide rSeO 1.639 1.724 0.084
CHCCH2CH3 1-Butyne rCC 1.457 1.540 0.083
AsN Arsenic mononitride rNAs 1.618 1.701 0.083
HClO4 perchloric acid rOCl 1.641 1.722 0.081
Na2 Sodium diatomic rNaNa 3.079 3.159 0.080
VO Vanadium monoxide rVO 1.589 1.510 -0.079
Se2 Selenium diatomic rSeSe 2.166 2.241 0.075
ClF3 Chlorine trifluoride rFCl 1.697 1.770 0.073
ClF3 Chlorine trifluoride rFCl 1.697 1.770 0.073
GaAs Gallium arsenide rGaAs 2.530 2.602 0.072
SiP Silicon monophosphide rSiP 2.078 2.008 -0.069
ClF3 Chlorine trifluoride rFCl 1.597 1.666 0.069
ClF3 Chlorine trifluoride rFCl 1.597 1.666 0.069
TiCl4 Titanium tetrachloride rTiCl 2.170 2.239 0.069
CH3OCl methyl hypochlorite rOCl 1.674 1.740 0.066
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
As2 Arsenic diatomic rAsAs 2.103 2.164 0.062
Cl2 Chlorine diatomic rClCl 1.988 2.050 0.062
GeF+ Germanium monofluoride cation rFGe 1.665 1.727 0.061
LiK Lithium Potassium rLiK 3.270 3.331 0.061
S2 Sulfur diatomic rSS 1.889 1.950 0.061
GeF Germanium monofluoride rFGe 1.745 1.806 0.061
FNO2 Nitryl fluoride rNF 1.467 1.527 0.060
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.090 0.060
Cl2+ chlorine diatomic cation rClCl 1.892 1.951 0.060
F2SO Thionyl Fluoride rFS 1.585 1.642 0.057
B2 Boron diatomic rBB 1.590 1.646 0.056
GaAs Gallium arsenide rGaAs 2.530 2.586 0.056
SO2F2 Sulfuryl fluoride rFS 1.530 1.585 0.055
B2 Boron diatomic rBB 1.590 1.535 -0.055
SCl sulfur monochloride rSCl 1.975 2.030 0.055
SCl sulfur monochloride rSCl 1.975 2.030 0.055
NaK Sodium Potassium rNaK 3.589 3.534 -0.055
B2 Boron diatomic rBB 1.590 1.535 -0.055
LiCl- lithium chloride anion rLiCl 2.180 2.127 -0.053
SO+ sulfur monoxide cation rOS 1.424 1.476 0.052
HClO4 perchloric acid rOCl 1.404 1.456 0.052
PS phosphorus sulfide rPS 1.900 1.952 0.052
SCl2 Sulfur dichloride rSCl 2.014 2.066 0.052
SCl2 Sulfur dichloride rSCl 2.014 2.066 0.052
CO Carbon monoxide rCO 1.128 1.179 0.051
Se2 Selenium diatomic rSeSe 2.166 2.217 0.051
Se2 Selenium diatomic rSeSe 2.166 2.217 0.051
NS+ nitrogen sulfide cation rNS 1.440 1.491 0.051
AlP Aluminum monophosphide rAlP 2.260 2.210 -0.050
AlP Aluminum monophosphide rAlP 2.260 2.210 -0.050
AlP Aluminum monophosphide rAlP 2.260 2.210 -0.050
130 molecules.