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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 MP4/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3NHCH3 Dimethylamine rCH 1.084 3.365 2.281
CH2CCHCH3 1,2-Butadiene rCC 1.515 3.343 1.828
MgOH magnesium hydroxide rOH 0.940 2.607 1.667
MgOH magnesium hydroxide rOH 0.940 2.607 1.667
LiOH lithium hydroxide rOH 0.969 2.564 1.594
CH2CCHCH3 1,2-Butadiene rCC 1.301 2.640 1.339
CH3S thiomethoxy rCH 1.090 2.378 1.288
Mg2 Magnesium diatomic rMgMg 3.891 2.670 -1.221
Mg2 Magnesium diatomic rMgMg 3.891 2.670 -1.221
HBO Boron hydride oxide rBO 1.200 2.400 1.200
VO Vanadium monoxide rVO 1.589 0.726 -0.863
HCO Formyl radical rCO 1.198 2.048 0.850
HCO Formyl radical rCO 1.198 2.048 0.850
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
Na2Cl2 Disodium dichloride rNaCl 2.584 3.257 0.673
Be2 Beryllium diatomic rBeBe 2.460 1.798 -0.662
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
Ne2 Neon dimer rNeNe 3.100 2.591 -0.509
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.537 0.446
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.095 -0.445
Ar2 Argon dimer rArAr 3.758 4.197 0.439
CH3CH2SH ethanethiol rCH 1.089 1.528 0.439
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.092 1.528 0.436
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
C4H6O2 2,3-Butanedione rCH 1.114 1.545 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.097 -0.425
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.532 0.419
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.097 -0.399
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.504 0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.420 0.333
C3H3NO Oxazole rCH 1.075 1.401 0.326
C4H8O2 Ethyl acetate rCO 1.203 1.511 0.308
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
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 1.528 -0.292
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.524 -0.272
Al2 Aluminum diatomic rAlAl 2.701 2.971 0.270
FO2 Dioxygen monofluoride rFO 1.649 1.392 -0.257
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.271 0.231
N2O3 Dinitrogen trioxide rNN 1.864 2.095 0.231
Al2 Aluminum diatomic rAlAl 2.701 2.487 -0.214
Al2 Aluminum diatomic rAlAl 2.701 2.487 -0.214
Cu2 Copper dimer rCuCu 2.220 2.008 -0.212
ClF3 Chlorine trifluoride rFCl 1.597 1.783 0.187
ClF3 Chlorine trifluoride rFCl 1.597 1.783 0.187
TiCl4 Titanium tetrachloride rTiCl 2.170 2.356 0.186
B2 Boron diatomic rBB 1.590 1.412 -0.178
K2 Potassium dimer rKK 3.905 4.065 0.160
NO3 Nitrogen trioxide rNO 1.238 1.397 0.160
Si2 Silicon diatomic rSiSi 2.246 2.088 -0.158
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
FO Oxygen monofluoride rFO 1.354 1.503 0.149
FO Oxygen monofluoride rFO 1.354 1.503 0.149
ClNO2 Nitryl chloride rNCl 1.840 1.983 0.143
Be2 Beryllium diatomic rBeBe 2.460 2.603 0.143
CaH Calcium monohydride rHCa 2.003 2.142 0.140
CaH Calcium monohydride rHCa 2.003 2.142 0.140
AlN Aluminum nitride rNAl 1.786 1.649 -0.137
CaCl calcium monochloride rClCa 2.437 2.568 0.131
C5H8O Cyclopentanone rCH 1.095 1.226 0.131
BeO beryllium oxide rBeO 1.331 1.455 0.124
CH3CH2O Ethoxy radical rCC 1.521 1.397 -0.124
CaOH Calcium monohydroxide rOCa 1.976 2.078 0.102
BC boron monocarbide rBC 1.491 1.392 -0.099
CuF Copper monofluoride rCuF 1.745 1.647 -0.098
LiK Lithium Potassium rLiK 3.270 3.367 0.097
ScO Scandium monoxide rOSc 1.668 1.762 0.094
C3H3NO Oxazole rCN 1.395 1.304 -0.091
BrNO Nitrosyl bromide rNBr 2.140 2.230 0.090
KH Potassium hydride rHK 2.243 2.332 0.090
C2 Carbon diatomic rCC 1.243 1.331 0.088
C2 Carbon diatomic rCC 1.243 1.331 0.088
ClF3 Chlorine trifluoride rFCl 1.697 1.783 0.087
ClF3 Chlorine trifluoride rFCl 1.697 1.783 0.087
AsN Arsenic mononitride rNAs 1.618 1.704 0.085
ClNO Nitrosyl chloride rNCl 1.975 2.056 0.081
SeO Selenium monoxide rSeO 1.639 1.720 0.081
He2+ helium dimer cation rHeHe 1.081 1.161 0.080
Na2 Sodium diatomic rNaNa 3.079 3.159 0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.536 0.079
CaF Calcium monofluoride rFCa 1.967 2.046 0.079
SOCl2 thionyl chloride rSCl 2.076 2.152 0.076
KCl Potassium Chloride rKCl 2.667 2.742 0.075
Li2 Lithium diatomic rLiLi 2.673 2.748 0.075
Li2 Lithium diatomic rLiLi 2.673 2.747 0.074
Li2O dilithium oxide rLiO 1.606 1.680 0.074
SO Sulfur monoxide rSO 1.481 1.555 0.074
SO Sulfur monoxide rSO 1.481 1.555 0.074
HClO4 perchloric acid rOCl 1.641 1.712 0.071
CuCl Copper monochloride rCuCl 2.051 1.981 -0.070
SSO Disulfur monoxide rSO 1.456 1.526 0.070
NaLi lithium sodium rLiNa 2.889 2.958 0.069
LiO lithium oxide rLiO 1.688 1.621 -0.067
LiO lithium oxide rLiO 1.688 1.621 -0.067
SeO2 Selenium dioxide rSeO 1.607 1.674 0.067
FO2 Dioxygen monofluoride rOO 1.200 1.265 0.065
OClO Chlorine dioxide rClO 1.470 1.534 0.064
OClO Chlorine dioxide rClO 1.470 1.534 0.064
HClO4 perchloric acid rOCl 1.404 1.468 0.064
CuH Copper monohydride rHCu 1.463 1.399 -0.064
CuH Copper monohydride rHCu 1.463 1.399 -0.064
SO+ sulfur monoxide cation rOS 1.424 1.487 0.063
PS phosphorus sulfide rPS 1.900 1.837 -0.063
PS phosphorus sulfide rPS 1.900 1.837 -0.063
Se2 Selenium diatomic rSeSe 2.166 2.229 0.063
S2Cl2 Disulfur dichloride rSS 1.931 1.994 0.063
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
SO2 Sulfur dioxide rSO 1.432 1.493 0.061
SiP Silicon monophosphide rSiP 2.078 2.017 -0.060
CH3OCl methyl hypochlorite rOCl 1.674 1.734 0.060
SO2F2 Sulfuryl fluoride rFS 1.530 1.590 0.060
SiO Silicon monoxide rSiO 1.510 1.569 0.060
BHCl2 Borane, dichloro- rBH 1.130 1.189 0.059
CO Carbon monoxide rCO 1.128 1.187 0.059
S2 Sulfur diatomic rSS 1.889 1.948 0.058
SiP Silicon monophosphide rSiP 2.078 2.136 0.058
N2O3 Dinitrogen trioxide rNO 1.142 1.200 0.058
BrF5 bromine pentafluoride rFBr 1.689 1.746 0.057
O2 Oxygen diatomic rOO 1.208 1.265 0.057
NS+ nitrogen sulfide cation rNS 1.440 1.497 0.057
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.523 -0.057
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
SO Sulfur monoxide rOS 1.500 1.555 0.055
SO Sulfur monoxide rOS 1.500 1.555 0.055
CuO Copper Monoxide rCuO 1.724 1.670 -0.054
LiH Lithium Hydride rLiH 1.595 1.649 0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.650 0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.650 0.054
HCO Formyl radical rCH 1.080 1.132 0.052
HCO Formyl radical rCH 1.080 1.132 0.052
O2+ diatomic oxygen cation rOO 1.116 1.169 0.052
O2+ diatomic oxygen cation rOO 1.116 1.169 0.052
HN3 hydrogen azide rNH 0.975 1.027 0.052
SO3 Sulfur trioxide rSO 1.418 1.469 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
SSO Disulfur monoxide rSS 1.884 1.935 0.051
147 molecules.