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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 B3PW91/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.291 4.863
C12H8 biphenylene rCC 1.370 2.916 1.546
Mg2 Magnesium diatomic rMgMg 3.891 2.704 -1.187
C12H8 biphenylene rCC 1.372 2.471 1.099
NaK Sodium Potassium rNaK 3.589 2.842 -0.747
C4H6O2 2,3-Butanedione rCH 1.114 1.589 0.475
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.548 0.456
HClO4 perchloric acid rOCl 1.641 2.086 0.445
K2 Potassium dimer rKK 3.905 3.467 -0.439
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.550 0.437
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.546 0.433
NaLi lithium sodium rLiNa 2.889 2.474 -0.415
HClO4 perchloric acid rOCl 1.404 1.793 0.389
HClO4 perchloric acid rOCl 1.414 1.790 0.376
C4H8O2 1,3-Dioxane rCH 1.095 1.465 0.370
GaF Gallium monofluoride rFGa 1.774 1.433 -0.341
Be2 Beryllium diatomic rBeBe 2.460 2.128 -0.332
GaH Gallium monohydride rHGa 1.663 1.356 -0.307
GaCl Gallium monochloride rClGa 2.202 1.900 -0.302
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.302 0.272
SO2F2 Sulfuryl fluoride rFS 1.530 1.761 0.231
CaF Calcuium monofluoride rFCa 1.967 2.197 0.230
NaH sodium hydride rNaH 1.887 1.672 -0.215
SO2F2 Sulfuryl fluoride rOS 1.405 1.606 0.201
SF4 Sulfur tetrafluoride rSF 1.545 1.742 0.197
NaBr Sodium Bromide rNaBr 2.502 2.314 -0.188
Cl2+ chlorine diatomic cation rClCl 1.892 2.077 0.185
He2+ helium dimer cation rHeHe 1.081 1.261 0.181
NCl nitrogen monochloride rNCl 1.611 1.791 0.180
SOCl2 thionyl chloride rSCl 2.076 2.253 0.177
AlN Aluminum nitride rNAl 1.786 1.612 -0.175
F2SO Thionyl Fluoride rOS 1.413 1.586 0.173
F2SO Thionyl Fluoride rFS 1.585 1.751 0.166
CHF2Cl difluorochloromethane rCCl 1.747 1.911 0.164
ClO Monochlorine monoxide rClO 1.596 1.756 0.160
NCl nitrogen monochloride rNCl 1.611 1.770 0.160
ZnS Zinc sulfide rSZn 2.046 1.889 -0.157
SF5Cl sulfur chloropentafluoride rFS 1.576 1.727 0.151
GaCl3 Gallium trichloride rClGa 2.180 2.030 -0.151
LiCl- lithium chloride anion rLiCl 2.180 2.031 -0.149
CaCl calcium monochloride rClCa 2.437 2.584 0.147
OH- hydroxide anion rOH 0.964 1.106 0.142
GeF Germanium monofluoride rFGe 1.745 1.608 -0.137
CO Carbon monoxide rCO 1.128 1.264 0.136
C2F6 hexafluoroethane rCC 1.560 1.695 0.135
Al2 Aluminum diatomic rAlAl 2.701 2.572 -0.129
BrO Bromine monoxide rOBr 1.718 1.846 0.128
NO+ nitric oxide cation rNO 1.066 1.193 0.127
O2+ diatomic oxygen cation rOO 1.116 1.241 0.125
O2+ diatomic oxygen cation rOO 1.116 1.241 0.125
SeO2 Selenium dioxide rSeO 1.607 1.730 0.123
C3F8 perfluoropropane rCC 1.546 1.668 0.122
SOCl2 thionyl chloride rSO 1.443 1.565 0.122
GeH3CH3 methyl germane rHGe 1.529 1.407 -0.122
Cl2 Chlorine diatomic rClCl 1.988 2.109 0.121
SO+ sulfur monoxide cation rOS 1.424 1.544 0.120
SO Sulfur monoxide rSO 1.481 1.598 0.117
SO Sulfur monoxide rSO 1.481 1.598 0.117
GaF3 Gallium trifluoride rFGa 1.725 1.608 -0.117
LiBr Lithium Bromide rLiBr 2.170 2.055 -0.115
Ne2+ Neon dimer cation rNeNe 1.765 1.652 -0.113
HCl+ hydrogen chloride cation rHCl 1.315 1.427 0.112
SO Sulfur monoxide rSO 1.481 1.593 0.112
SO Sulfur monoxide rSO 1.481 1.593 0.112
CH2FCl fluorochloromethane rCCl 1.762 1.874 0.112
MgH+ magnesium monohydride cation rHMg 1.652 1.540 -0.112
SCl sulfur monochloride rSCl 1.975 2.086 0.111
B2 Boron diatomic rBB 1.590 1.482 -0.108
B2 Boron diatomic rBB 1.590 1.482 -0.108
HN3 hydrogen azide rNH 0.975 1.082 0.107
As2 Arsenic diatomic rAsAs 2.103 1.997 -0.106
NH+ imidogen cation rHN 1.070 1.174 0.104
SCl2 Sulfur dichloride rSCl 2.014 2.115 0.101
SCl2 Sulfur dichloride rSCl 2.014 2.115 0.101
N2O3 Dinitrogen trioxide rNO 1.142 1.241 0.099
SO Sulfur monoxide rOS 1.500 1.598 0.098
SO Sulfur monoxide rOS 1.500 1.598 0.098
BC boron monocarbide rBC 1.491 1.394 -0.098
HOCO+ Hydrocarboxyl cation rCO 1.209 1.305 0.096
SF4 Sulfur tetrafluoride rSF 1.646 1.742 0.096
C12H8 biphenylene rCC 1.432 1.527 0.095
PO- phosphorus monoxide anion rOP 1.540 1.634 0.094
SO Sulfur monoxide rOS 1.500 1.593 0.093
SO Sulfur monoxide rOS 1.500 1.593 0.093
N2O3 Dinitrogen trioxide rNO 1.202 1.294 0.092
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.857 0.092
CaOH Calcium monohydroxide rOCa 1.976 2.067 0.091
C6H5NO2 Nitrobenzene rNO 1.223 1.314 0.091
CH3OCl methyl hypochlorite rCO 1.389 1.479 0.090
C2 Carbon diatomic rCC 1.243 1.332 0.089
PF+ phosphorus monofluoride cation rFP 1.500 1.589 0.089
CF3Br Bromotrifluoromethane rCBr 1.923 2.012 0.089
CO+ carbon monoxide cation rCO 1.115 1.204 0.088
CO+ carbon monoxide cation rCO 1.115 1.204 0.088
CF3COOH trifluoroacetic acid rCC 1.546 1.634 0.088
NH2CONH2 Urea rCN 1.378 1.466 0.088
OH+ hydoxyl cation rHO 1.029 1.116 0.087
OH+ hydoxyl cation rHO 1.029 1.116 0.087
CH2Cl chloromethyl radical rCCl 1.691 1.777 0.086
C4H8O2 Ethyl acetate rCO 1.345 1.431 0.086
NH2CONH2 Urea rCN 1.378 1.463 0.085
C12H8 biphenylene rCC 1.524 1.439 -0.085
HOCH2COOH Hydroxyacetic acid rHO 0.956 1.041 0.085
ArH+ Argon hydride cation rHAr 1.292 1.377 0.085
NS+ nitrogen sulfide cation rNS 1.440 1.524 0.084
N3 azide radical rNN 1.181 1.265 0.084
SeO Selenium monoxide rSeO 1.639 1.722 0.083
HN3 hydrogen azide rNN 1.133 1.215 0.082
MgF2 Magnesium fluoride rFMg 1.770 1.688 -0.082
N2 Nitrogen diatomic rNN 1.098 1.179 0.081
CH2NN diazomethane rNN 1.139 1.219 0.080
Si2 Silicon diatomic rSiSi 2.246 2.166 -0.080
PCl phosphorus chloride rPCl 2.018 2.097 0.080
S2+ sulfur dimer cation rSS 1.825 1.904 0.079
C4H8O2 Ethyl acetate rCO 1.345 1.424 0.079
C3H8O2 Methane, dimethoxy- rCO 1.382 1.460 0.078
SeO Selenium monoxide rSeO 1.639 1.718 0.078
NH Imidogen rHN 1.034 1.112 0.078
CaH Calcium monohydride rHCa 2.003 2.080 0.078
CaH Calcium monohydride rHCa 2.003 2.080 0.078
CH2Cl chloromethyl radical rCCl 1.691 1.769 0.078
OH Hydroxyl radical rOH 0.970 1.047 0.077
H2O3 Hydrogen trioxide rOH 0.963 1.040 0.077
O2 Oxygen diatomic rOO 1.208 1.284 0.076
NH Imidogen rNH 1.036 1.112 0.076
Be2 Beryllium diatomic rBeBe 2.460 2.385 -0.075
C2F6 hexafluoroethane rCF 1.320 1.395 0.075
N2O3 Dinitrogen trioxide rNO 1.217 1.291 0.074
DF Hydrofluoric acid-d rDF 0.917 0.991 0.074
C2H2O4 Oxalic Acid rCO 1.205 1.279 0.074
CH2O2 Dioxirane rCO 1.388 1.461 0.073
CaOH Calcium monohydroxide rHO 0.930 1.003 0.073
HOBr Hypobromous acid rOH 0.961 1.034 0.073
HOBr Hypobromous acid rOH 0.961 1.034 0.073
C2H2O4 Oxalic Acid rCO 1.205 1.278 0.073
PO Phosphorus monoxide rPO 1.476 1.548 0.072
GeH3CH3 methyl germane rCGe 1.945 1.873 -0.072
Si2 Silicon diatomic rSiSi 2.246 2.174 -0.072
HCNO fulminic acid rNO 1.199 1.271 0.072
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.097 0.071
AsN Arsenic mononitride rNAs 1.618 1.548 -0.070
CF3COOH trifluoroacetic acid rCF 1.325 1.395 0.070
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.388 0.069
CH3OH Methyl alcohol rOH 0.956 1.025 0.069
CH2 Methylene rCH 1.085 1.154 0.069
CH2 Methylene rCH 1.085 1.154 0.069
CH2 Methylene rCH 1.085 1.154 0.069
CH2 Methylene rCH 1.085 1.154 0.069
CH3CH2O Ethoxy radical rCC 1.521 1.453 -0.068
HOCH2COOH Hydroxyacetic acid rCC 1.495 1.563 0.068
N2H2 trans-diazine rNN 1.252 1.319 0.068
CF2 Difluoromethylene rCF 1.297 1.365 0.068
CF3COOH trifluoroacetic acid rHO 0.960 1.027 0.067
C3H8O2 1,3-Propanediol rCO 1.410 1.476 0.066
NO- nitric oxide anion rNO 1.258 1.324 0.066
CF2 Difluoromethylene rCF 1.297 1.363 0.066
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.793 0.065
C3F8 perfluoropropane rCF 1.330 1.395 0.065
N2H2 trans-diazine rNH 1.028 1.093 0.065
C6H5NO2 Nitrobenzene rCN 1.486 1.550 0.064
LiH Lithium Hydride rLiH 1.595 1.531 -0.064
HOCO+ Hydrocarboxyl cation rHO 0.977 1.041 0.064
C4H2O3 Maleic Anhydride rCO 1.386 1.450 0.064
HCNO fulminic acid rHC 1.027 1.091 0.064
CH2CHOH ethenol rOH 0.960 1.023 0.063
FCN Cyanogen fluoride rCF 1.262 1.325 0.063
NO- nitric oxide anion rNO 1.258 1.321 0.063
CF3Br Bromotrifluoromethane rCF 1.327 1.389 0.062
HOCO+ Hydrocarboxyl cation rCO 1.140 1.202 0.062
HClO4 perchloric acid rHO 0.980 1.042 0.062
SiH2 silicon dihydride rSiH 1.514 1.452 -0.062
HFCO formyl fluoride rCO 1.181 1.243 0.062
AsH Arsenic monohydride rHAs 1.535 1.475 -0.059
CF3COOH trifluoroacetic acid rCO 1.353 1.412 0.059
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.794 0.059
HOBr Hypobromous acid rBrO 1.834 1.893 0.059
HOBr Hypobromous acid rBrO 1.834 1.893 0.059
S2 Sulfur diatomic rSS 1.889 1.948 0.059
AsH Arsenic monohydride rHAs 1.535 1.476 -0.059
GeCl Germanium monochloride rClGe 2.164 2.106 -0.058
NO3 Nitrogen trioxide rNO 1.238 1.294 0.057
C2H5F fluoroethane rCC 1.505 1.561 0.056
CF3COOH trifluoroacetic acid rCO 1.192 1.247 0.055
CH3COCH2CH3 2-Butanone rCC 1.512 1.567 0.055
HF+ hydrogen fluoride cation rHF 1.014 1.069 0.054
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.830 0.054
C4H2O3 Maleic Anhydride rCO 1.192 1.246 0.054
BN boron nitride rBN 1.325 1.271 -0.054
BN boron nitride rBN 1.325 1.271 -0.054
SiF2 Silicon difluoride rFSi 1.590 1.644 0.054
HCNO fulminic acid rCN 1.168 1.222 0.054
PF phosphorus monofluoride rPF 1.593 1.646 0.053
OCSe Carbonyl selenide rCO 1.159 1.212 0.053
C2HF3 Trifluoroethylene rCF 1.316 1.369 0.053
As4 Arsenic tetramer rAsAs 2.435 2.382 -0.053
Li2O dilithium oxide rLiO 1.606 1.553 -0.053
CH3COCH2CH3 2-Butanone rCC 1.507 1.560 0.053
NH2CONH2 Urea rNH 0.998 1.050 0.052
NH2CN cyanamide rNH 1.001 1.053 0.052
HBr+ hydrogen bromide cation rHBr 1.448 1.500 0.051
NH2CONH2 Urea rNH 0.998 1.049 0.051
HOCH2COOH Hydroxyacetic acid rCO 1.349 1.399 0.050
202 molecules.