return to home page

IV.D.7. (XVIII.A.2.)

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
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
HBO Boron hydride oxide rBO 1.200 2.400 1.200
C4H6 Bicyclo[1.1.0]butane rCH 1.071 2.219 1.148
C2H6O2 1,2-Ethanediol rCH 1.093 2.147 1.054
C2H6O2 1,2-Ethanediol rCO 1.420 2.360 0.940
HCO Formyl radical rCO 1.198 2.048 0.850
Na2Cl2 Disodium dichloride rNaCl 2.584 3.257 0.673
Be2 Beryllium diatomic rBeBe 2.460 1.798 -0.662
Ne2 Neon dimer rNeNe 3.100 2.591 -0.509
C4H6O2 2,3-Butanedione rCH 1.114 1.545 0.431
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.532 0.419
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
Al2 Aluminum diatomic rAlAl 2.701 2.971 0.270
FO2 Dioxygen monofluoride rFO 1.649 1.392 -0.257
N2O3 Dinitrogen trioxide rNN 1.864 2.095 0.231
Al2 Aluminum diatomic rAlAl 2.701 2.487 -0.214
Cu2 Copper dimer rCuCu 2.220 2.008 -0.212
TiCl4 Titanium tetrachloride rTiCl 2.170 2.356 0.186
B2 Boron diatomic rBB 1.590 1.412 -0.178
NO3 Nitrogen trioxide rNO 1.238 1.397 0.160
Si2 Silicon diatomic rSiSi 2.246 2.088 -0.158
FO Oxygen monofluoride rFO 1.354 1.503 0.149
ClNO2 Nitryl chloride rNCl 1.840 1.983 0.143
Na2+ sodium dimer cation rNaNa 3.540 3.680 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
BeO beryllium oxide rBeO 1.331 1.455 0.124
ClF+ clorine monofluoride cation rFCl 1.448 1.570 0.121
CaOH Calcium monohydroxide rOCa 1.976 2.078 0.102
CuF Copper monofluoride rCuF 1.745 1.647 -0.098
KH Potassium hydride rHK 2.243 2.332 0.090
C2 Carbon diatomic rCC 1.243 1.331 0.088
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
CaF Calcuium 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 2.747 0.074
Li2O dilithium oxide rLiO 1.606 1.680 0.074
SO Sulfur monoxide rSO 1.481 1.555 0.074
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
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
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
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
SO2 Sulfur dioxide rSO 1.432 1.493 0.061
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
S2 Sulfur diatomic rSS 1.889 1.948 0.058
N2O3 Dinitrogen trioxide rNO 1.142 1.200 0.058
BrF5 bromine pentafluoride rFBr 1.689 1.746 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
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 1.649 0.053
HCO Formyl radical rCH 1.080 1.132 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
80 molecules.