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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 QCISD(T)/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2OH Ethanol rOH 0.971 3.340 2.369
CH3NHCH3 Dimethylamine rCH 1.084 3.367 2.283
HClO4 perchloric acid rHO 0.980 3.258 2.278
H2SO4 Sulfuric acid rOH 0.970 2.858 1.888
MgOH magnesium hydroxide rOH 0.940 2.603 1.663
MgOH magnesium hydroxide rOH 0.940 2.603 1.663
CH3CH2NH2 Ethylamine rNH 1.052 2.693 1.641
C3H4 cyclopropene rCH 1.088 2.499 1.411
C3H4 cyclopropene rCH 1.072 2.325 1.253
C2H5N Aziridine rCH 1.084 2.238 1.154
C2H5N Aziridine rCH 1.083 2.220 1.137
Mg2 Magnesium diatomic rMgMg 3.891 4.760 0.870
VO Vanadium monoxide rVO 1.589 0.773 -0.816
CH3CH2SH ethanethiol rCH 1.095 1.835 0.740
CH3CH2SH ethanethiol rCH 1.095 1.832 0.737
C2H5N Aziridine rCC 1.481 2.058 0.577
C3H6O 2-Propen-1-ol rOH 0.960 1.502 0.542
Ne2 Neon dimer rNeNe 3.100 2.594 -0.506
C2H5N Aziridine rNH 1.016 1.481 0.465
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.538 0.447
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.095 -0.445
CH3CH2SH ethanethiol rCH 1.089 1.529 0.440
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
Ar2 Argon dimer rArAr 3.758 4.195 0.437
CH3CH2SH ethanethiol rCH 1.092 1.529 0.437
Be2 Beryllium diatomic rBeBe 2.460 2.024 -0.436
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.524 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.098 -0.424
FO2 Dioxygen monofluoride rFO 1.649 1.235 -0.414
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.097 -0.399
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.506 0.395
FO2 Dioxygen monofluoride rOO 1.200 1.580 0.380
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.419 0.332
C3H3NO Oxazole rCH 1.075 1.403 0.328
C4H8O2 Ethyl acetate rCO 1.203 1.510 0.307
CH3CH2SH ethanethiol rCC 1.528 1.835 0.307
CH3CH2SH ethanethiol rCC 1.528 1.832 0.304
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.522 0.297
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
CH3CH2SH ethanethiol rCS 1.820 1.529 -0.291
HClO4 perchloric acid rOCl 1.414 1.701 0.287
Al2 Aluminum diatomic rAlAl 2.701 2.965 0.264
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.272 0.232
Al2 Aluminum diatomic rAlAl 2.701 2.493 -0.208
Al2 Aluminum diatomic rAlAl 2.701 2.493 -0.208
K2 Potassium dimer rKK 3.905 4.110 0.205
CuCl Copper monochloride rCuCl 2.051 1.863 -0.188
HClO4 perchloric acid rOCl 1.641 1.457 -0.184
ClF3 Chlorine trifluoride rFCl 1.597 1.769 0.173
ClF3 Chlorine trifluoride rFCl 1.597 1.769 0.173
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
CuF Copper monofluoride rCuF 1.745 1.590 -0.155
CaH Calcium monohydride rHCa 2.003 2.154 0.152
CaH Calcium monohydride rHCa 2.003 2.154 0.152
Be2 Beryllium diatomic rBeBe 2.460 2.611 0.151
Si2 Silicon diatomic rSiSi 2.246 2.096 -0.150
CuH Copper monohydride rHCu 1.463 1.329 -0.134
CuH Copper monohydride rHCu 1.463 1.329 -0.134
CaCl calcium monochloride rClCa 2.437 2.569 0.132
CH3CH2O Ethoxy radical rCC 1.521 1.392 -0.129
C5H8O Cyclopentanone rCH 1.095 1.222 0.127
HCO Formyl radical rCH 1.080 1.195 0.115
HCO Formyl radical rCH 1.080 1.195 0.115
KH Potassium hydride rHK 2.243 2.347 0.105
CO Carbon monoxide rCO 1.128 1.229 0.101
CaOH Calcium monohydroxide rOCa 1.976 2.076 0.100
LiK Lithium Potassium rLiK 3.270 3.369 0.099
C3H3NO Oxazole rCN 1.395 1.301 -0.095
Na2 Sodium diatomic rNaNa 3.079 3.164 0.085
C2 Carbon diatomic rCC 1.243 1.328 0.085
C2 Carbon diatomic rCC 1.243 1.328 0.085
CuO Copper Monoxide rCuO 1.724 1.639 -0.085
He2+ helium dimer cation rHeHe 1.081 1.163 0.083
CHCCH2CH3 1-Butyne rCC 1.457 1.537 0.080
CaF Calcium monofluoride rFCa 1.967 2.044 0.077
KCl Potassium Chloride rKCl 2.667 2.743 0.076
ClF3 Chlorine trifluoride rFCl 1.697 1.769 0.073
ClF3 Chlorine trifluoride rFCl 1.697 1.769 0.073
HCO Formyl radical rCO 1.198 1.128 -0.070
HCO Formyl radical rCO 1.198 1.128 -0.070
LiO lithium oxide rLiO 1.688 1.619 -0.069
LiO lithium oxide rLiO 1.688 1.619 -0.069
BrO Bromine monoxide rOBr 1.718 1.786 0.069
OClO Chlorine dioxide rClO 1.470 1.537 0.067
OClO Chlorine dioxide rClO 1.470 1.537 0.067
SiP Silicon monophosphide rSiP 2.078 2.013 -0.064
NaLi lithium sodium rLiNa 2.889 2.953 0.064
Si2 Silicon diatomic rSiSi 2.246 2.182 -0.064
S2Cl2 Disulfur dichloride rSS 1.931 1.995 0.064
HClO4 perchloric acid rOCl 1.404 1.468 0.064
HClO4 perchloric acid rOCl 1.404 1.467 0.063
CH3OCl methyl hypochlorite rOCl 1.674 1.737 0.063
Se2 Selenium diatomic rSeSe 2.166 2.227 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
Li2 Lithium diatomic rLiLi 2.673 2.733 0.060
SO Sulfur monoxide rSO 1.481 1.541 0.060
SO Sulfur monoxide rSO 1.481 1.541 0.060
BHCl2 Borane, dichloro- rBH 1.130 1.189 0.059
B2 Boron diatomic rBB 1.590 1.531 -0.059
HClO4 perchloric acid rOCl 1.641 1.700 0.059
LiH Lithium Hydride rLiH 1.595 1.654 0.059
LiH Lithium Hydride rLiH 1.595 1.654 0.059
B2 Boron diatomic rBB 1.590 1.531 -0.059
CH3CH2NH2 Ethylamine rCC 1.531 1.474 -0.057
ClS2 Sulfur chloride rSCl 2.071 2.128 0.057
BrF5 bromine pentafluoride rFBr 1.689 1.745 0.056
SeO Selenium monoxide rSeO 1.639 1.695 0.056
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
S2 Sulfur diatomic rSS 1.889 1.944 0.054
NCl nitrogen monochloride rNCl 1.611 1.665 0.054
SO2F2 Sulfuryl fluoride rFS 1.530 1.584 0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.650 0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.650 0.054
Br2 Bromine diatomic rBrBr 2.281 2.334 0.053
BrCl Bromine monochloride rClBr 2.136 2.189 0.053
NaH sodium hydride rNaH 1.887 1.939 0.052
NaH sodium hydride rNaH 1.887 1.939 0.052
SOCl2 thionyl chloride rSCl 2.076 2.128 0.052
TiCl Titanium Monochloride rClTi 2.265 2.316 0.052
HN3 hydrogen azide rNH 0.975 1.027 0.052
CH3CH2NH2 Ethylamine rCN 1.475 1.526 0.051
Cl2 Chlorine diatomic rClCl 1.988 2.039 0.051
H2SO4 Sulfuric acid rSO 1.574 1.624 0.050
Cl2 Chlorine diatomic rClCl 1.988 2.038 0.050
MgH+ magnesium monohydride cation rHMg 1.652 1.702 0.050
130 molecules.