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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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.321 -107.179
Be2 Beryllium diatomic rBeBe 2.460 4.214 1.754
Mg2 Magnesium diatomic rMgMg 3.891 2.959 -0.932
CH3CH2SH ethanethiol rCH 1.095 1.832 0.737
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.536 0.445
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.099 -0.441
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
Be2 Beryllium diatomic rBeBe 2.460 2.037 -0.423
Be2 Beryllium diatomic rBeBe 2.460 2.037 -0.423
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.102 -0.420
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.102 -0.394
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.503 0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.009 -0.385
GaP Gallium monophosphide rPGa 2.450 2.070 -0.380
GaP Gallium monophosphide rPGa 2.450 2.070 -0.380
GaP Gallium monophosphide rPGa 2.450 2.070 -0.380
GaP Gallium monophosphide rPGa 2.450 2.070 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.394 1.023 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
Ne2 Neon dimer rNeNe 3.100 2.741 -0.359
Ar2 Argon dimer rArAr 3.758 4.093 0.335
Al2 Aluminum diatomic rAlAl 2.701 3.034 0.333
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
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.409 0.322
C3H3NO Oxazole rCH 1.075 1.392 0.317
C4H8O2 1,3-Dioxane rCH 1.095 1.405 0.310
C4H8O2 Ethyl acetate rCO 1.203 1.509 0.306
CH3CH2SH ethanethiol rCC 1.528 1.832 0.304
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.526 0.301
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.521 -0.275
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.302 0.262
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
Al2 Aluminum diatomic rAlAl 2.701 2.494 -0.207
Al2 Aluminum diatomic rAlAl 2.701 2.494 -0.207
ClF3 Chlorine trifluoride rFCl 1.597 1.788 0.191
ClF3 Chlorine trifluoride rFCl 1.597 1.788 0.191
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 1.407 -0.183
GaP Gallium monophosphide rPGa 2.250 2.070 -0.180
GaP Gallium monophosphide rPGa 2.250 2.070 -0.180
GaP Gallium monophosphide rPGa 2.250 2.070 -0.180
GaP Gallium monophosphide rPGa 2.250 2.070 -0.180
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
GaP Gallium monophosphide rPGa 2.240 2.070 -0.170
GaP Gallium monophosphide rPGa 2.240 2.070 -0.170
GaP Gallium monophosphide rPGa 2.240 2.070 -0.170
GaP Gallium monophosphide rPGa 2.240 2.070 -0.170
Si2 Silicon diatomic rSiSi 2.246 2.093 -0.153
NO3 Nitrogen trioxide rNO 1.238 1.388 0.151
FO Oxygen monofluoride rFO 1.354 1.501 0.147
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
CH3CH2O Ethoxy radical rCC 1.521 1.382 -0.139
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.102 -0.138
ClNO2 Nitryl chloride rNCl 1.840 1.975 0.135
Na2 Sodium diatomic rNaNa 3.079 3.209 0.130
AlN Aluminum nitride rNAl 1.786 1.657 -0.129
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
C5H8O Cyclopentanone rCH 1.095 1.217 0.122
F2+ flourine diatomic cation rFF 1.322 1.439 0.117
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.714 0.111
VO Vanadium monoxide rVO 1.589 1.487 -0.102
BC boron monocarbide rBC 1.491 1.391 -0.100
Li2 Lithium diatomic rLiLi 2.673 2.772 0.099
C12H8 biphenylene rCC 1.524 1.430 -0.094
C12H8 biphenylene rCC 1.524 1.430 -0.094
NaLi lithium sodium rLiNa 2.889 2.982 0.093
BrNO Nitrosyl bromide rNBr 2.140 2.232 0.092
C2 Carbon diatomic rCC 1.243 1.334 0.092
C2 Carbon diatomic rCC 1.243 1.334 0.092
ClF3 Chlorine trifluoride rFCl 1.697 1.788 0.091
ClF3 Chlorine trifluoride rFCl 1.697 1.788 0.091
ClNO Nitrosyl chloride rNCl 1.975 2.064 0.089
C3H3NO Oxazole rCN 1.395 1.307 -0.088
SO Sulfur monoxide rSO 1.481 1.566 0.085
SO Sulfur monoxide rSO 1.481 1.566 0.085
SeO Selenium monoxide rSeO 1.639 1.724 0.084
C12H8 biphenylene rCC 1.432 1.515 0.083
C12H8 biphenylene rCC 1.432 1.515 0.083
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
SO2F2 Sulfuryl fluoride rFS 1.530 1.607 0.077
HClO4 perchloric acid rOCl 1.641 1.714 0.073
SOCl2 thionyl chloride rSCl 2.076 2.148 0.072
SiF+ silicon monofluoride cation rFSi 1.527 1.597 0.070
SiF+ silicon monofluoride cation rFSi 1.527 1.597 0.070
AsN Arsenic mononitride rNAs 1.618 1.688 0.069
SiF3 Silicon trifluoride radical rFSi 1.565 1.634 0.069
N2O3 Dinitrogen trioxide rNN 1.864 1.932 0.068
F2SO Thionyl Fluoride rFS 1.585 1.653 0.067
BrF5 bromine pentafluoride rFBr 1.689 1.756 0.067
SO+ sulfur monoxide cation rOS 1.424 1.490 0.066
SiP Silicon monophosphide rSiP 2.078 2.011 -0.066
SO Sulfur monoxide rOS 1.500 1.566 0.066
SO Sulfur monoxide rOS 1.500 1.566 0.066
AlO Aluminum monoxide rAlO 1.618 1.684 0.066
AlO Aluminum monoxide rAlO 1.618 1.684 0.066
BHCl2 Borane, dichloro- rBH 1.130 1.196 0.066
AlN Aluminum nitride rNAl 1.786 1.851 0.065
AlN Aluminum nitride rNAl 1.786 1.851 0.065
PS phosphorus sulfide rPS 1.900 1.836 -0.064
PS phosphorus sulfide rPS 1.900 1.836 -0.064
SiF2 Silicon difluoride rFSi 1.590 1.654 0.064
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.603 0.064
S2 Sulfur diatomic rSS 1.889 1.953 0.064
PF+ phosphorus monofluoride cation rFP 1.500 1.563 0.062
S2Cl2 Disulfur dichloride rSS 1.931 1.993 0.062
PO- phosphorus monoxide anion rOP 1.540 1.601 0.061
SiF silicon monofluoride rSiF 1.604 1.666 0.061
SiF silicon monofluoride rSiF 1.604 1.666 0.061
SiP Silicon monophosphide rSiP 2.078 2.139 0.061
SO2 Sulfur dioxide rSO 1.432 1.493 0.061
LiCl lithium chloride rLiCl 2.021 2.081 0.060
ClF3 Chlorine trifluoride rFCl 1.597 1.657 0.060
ClF3 Chlorine trifluoride rFCl 1.597 1.657 0.060
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.773 0.060
SSO Disulfur monoxide rSO 1.456 1.516 0.060
PF3 Phosphorus trifluoride rFP 1.561 1.620 0.059
Si2 Silicon diatomic rSiSi 2.246 2.187 -0.059
S2+ sulfur dimer cation rSS 1.825 1.884 0.059
CH3OCl methyl hypochlorite rOCl 1.674 1.733 0.059
B2 Boron diatomic rBB 1.590 1.648 0.058
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
PN Phosphorus mononitride rPN 1.491 1.549 0.058
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.522 -0.058
OClO Chlorine dioxide rClO 1.470 1.527 0.057
OClO Chlorine dioxide rClO 1.470 1.527 0.057
SF4 Sulfur tetrafluoride rSF 1.545 1.602 0.057
SiH3F monofluorosilane rSiF 1.595 1.652 0.057
SSO Disulfur monoxide rSS 1.884 1.941 0.057
AlF Aluminum monofluoride rAlF 1.654 1.710 0.056
SO Sulfur monoxide rSO 1.481 1.537 0.056
SO Sulfur monoxide rSO 1.481 1.537 0.056
SO Sulfur monoxide rSO 1.481 1.537 0.056
SO Sulfur monoxide rSO 1.481 1.537 0.056
SO Sulfur monoxide rSO 1.481 1.537 0.056
SO Sulfur monoxide rSO 1.481 1.537 0.056
PF phosphorus monofluoride rFP 1.593 1.648 0.056
HCO Formyl radical rCH 1.080 1.135 0.055
HCO Formyl radical rCH 1.080 1.135 0.055
Li2O dilithium oxide rLiO 1.606 1.661 0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
SF2 sulfur difluoride rSF 1.587 1.641 0.054
LiS Lithium monosulfide rLiS 2.150 2.203 0.053
P2 Phosphorus diatomic rPP 1.893 1.947 0.053
P2 Phosphorus diatomic rPP 1.893 1.947 0.053
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.347 -0.053
HN3 hydrogen azide rNH 0.975 1.028 0.053
HClO4 perchloric acid rOCl 1.404 1.456 0.052
NS+ nitrogen sulfide cation rNS 1.440 1.492 0.052
SO3 Sulfur trioxide rSO 1.418 1.469 0.052
GaCl3 Gallium trichloride rClGa 2.180 2.128 -0.052
BrF3 Bromine trifluoride rFBr 1.721 1.773 0.052
SiO Silicon monoxide rSiO 1.510 1.561 0.052
ClF Chlorine monofluoride rFCl 1.628 1.679 0.051
O2 Oxygen diatomic rOO 1.208 1.258 0.050
CH3CHNOH Acetaldoxime rCC 1.550 1.500 -0.050
As2 Arsenic diatomic rAsAs 2.103 2.153 0.050
AlF3 Aluminum trifluoride rAlF 1.630 1.680 0.050
AlF3 Aluminum trifluoride rAlF 1.630 1.680 0.050
186 molecules.