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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 PBEPBE/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ne2 Neon dimer rNeNe 3.100 2.532 -0.568
Al2 Aluminum diatomic rAlAl 2.701 3.161 0.459
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.543 0.430
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.536 0.423
C4H8O2 1,3-Dioxane rCH 1.095 1.451 0.356
ClF3 Chlorine trifluoride rFCl 1.597 1.894 0.297
SOCl2 thionyl chloride rSCl 2.076 2.353 0.277
ClF+ clorine monofluoride cation rFCl 1.448 1.718 0.269
CaCl calcium monochloride rClCa 2.437 2.692 0.255
SO2F2 Sulfuryl fluoride rFS 1.530 1.782 0.252
Cl2+ chlorine diatomic cation rClCl 1.892 2.138 0.247
SCl2 Sulfur dichloride rSCl 2.014 2.229 0.215
SF4 Sulfur tetrafluoride rSF 1.545 1.760 0.215
BrF5 bromine pentafluoride rFBr 1.689 1.901 0.212
Cu2 Copper dimer rCuCu 2.220 2.015 -0.205
B2 Boron diatomic rBB 1.590 1.388 -0.202
BrCl Bromine monochloride rClBr 2.136 2.336 0.200
ClF3 Chlorine trifluoride rFCl 1.697 1.894 0.197
SO2F2 Sulfuryl fluoride rOS 1.405 1.601 0.196
He2+ helium dimer cation rHeHe 1.081 1.269 0.188
S2 Sulfur diatomic rSS 1.889 2.076 0.187
Br2 Bromine diatomic rBrBr 2.281 2.467 0.186
CaH Calcium monohydride rHCa 2.003 2.187 0.184
NCl nitrogen monochloride rNCl 1.611 1.792 0.182
BrF3 Bromine trifluoride rFBr 1.721 1.902 0.181
SO Sulfur monoxide rSO 1.481 1.659 0.178
PCl phosphorus chloride rPCl 2.018 2.195 0.177
PF+ phosphorus monofluoride cation rFP 1.500 1.673 0.173
SF2 sulfur difluoride rSF 1.587 1.760 0.172
SOCl2 thionyl chloride rSO 1.443 1.614 0.171
CaF Calcuium monofluoride rFCa 1.967 2.137 0.170
S2+ sulfur dimer cation rSS 1.825 1.992 0.167
SF4 Sulfur tetrafluoride rSF 1.646 1.811 0.165
PO- phosphorus monoxide anion rOP 1.540 1.705 0.165
AlCl Aluminum monochloride rAlCl 2.130 2.288 0.158
SO+ sulfur monoxide cation rOS 1.424 1.581 0.157
BrF5 bromine pentafluoride rFBr 1.774 1.931 0.157
NCl nitrogen monochloride rNCl 1.611 1.766 0.155
BrO Bromine monoxide rOBr 1.718 1.873 0.155
KCl Potassium Chloride rKCl 2.667 2.816 0.150
PF phosphorus monofluoride rPF 1.593 1.740 0.148
BrF3 Bromine trifluoride rFBr 1.810 1.953 0.143
SeS Selenium monosulfide rSSe 2.037 2.176 0.139
Se2 Selenium diatomic rSeSe 2.166 2.299 0.133
P2+ phosphorus dimer cation rPP 1.986 2.118 0.132
CaOH Calcium monohydroxide rOCa 1.976 2.108 0.132
SiF2 Silicon difluoride rFSi 1.590 1.720 0.130
HOBr Hypobromous acid rBrO 1.834 1.962 0.128
Se2 Selenium diatomic rSeSe 2.166 2.293 0.127
Si2 Silicon diatomic rSiSi 2.246 2.124 -0.122
KF Potassium Fluoride rKF 2.171 2.294 0.122
BrF Bromine monofluoride rFBr 1.759 1.880 0.121
CHF2Cl difluorochloromethane rCCl 1.747 1.864 0.117
CH2FCl fluorochloromethane rCCl 1.762 1.877 0.115
SeO Selenium monoxide rSeO 1.639 1.753 0.113
GeCl2 Germanium dichloride rClGe 2.186 2.298 0.112
SeO Selenium monoxide rSeO 1.639 1.751 0.111
KBr Potassium Bromide rKBr 2.821 2.931 0.110
SiO+ silicon monoxide cation rOSi 1.519 1.624 0.105
N2O3 Dinitrogen trioxide rNN 1.864 1.964 0.100
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.519 0.098
C2 Carbon diatomic rCC 1.243 1.338 0.096
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.823 0.095
Na2+ sodium dimer cation rNaNa 3.540 3.635 0.095
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.827 0.092
NS+ nitrogen sulfide cation rNS 1.440 1.531 0.091
KH Potassium hydride rHK 2.243 2.332 0.089
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.854 0.089
CH2O2 Dioxirane rOO 1.516 1.603 0.087
H2+ Hydrogen cation rHH 1.052 1.135 0.083
AlN Aluminum nitride rNAl 1.786 1.869 0.082
CF2 Difluoromethylene rCF 1.297 1.377 0.079
AsF Arsenic monofluoride rFAs 1.736 1.815 0.079
C2H5Br Ethyl bromide rCBr 1.950 2.029 0.079
CH3Br methyl bromide rCBr 1.934 2.008 0.074
NO- nitric oxide anion rNO 1.258 1.331 0.073
NO- nitric oxide anion rNO 1.258 1.330 0.072
AlH+ aluminum monohydride cation rHAl 1.602 1.674 0.072
MgCl2 Magnesium dichloride rMgCl 2.180 2.252 0.072
HFCO formyl fluoride rCF 1.338 1.410 0.072
CH3OCl methyl hypochlorite rCO 1.389 1.460 0.071
NF nitrogen fluoride rNF 1.317 1.388 0.071
SiH+ silicon monohydride cation rHSi 1.504 1.574 0.070
C3H8O2 1,3-Propanediol rCO 1.410 1.478 0.068
HCF Fluoromethylene rCF 1.305 1.372 0.067
CH2O2 Dioxirane rCO 1.388 1.455 0.067
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.385 0.066
PH phosphorus monohydride rHP 1.418 1.483 0.065
CH2Br2 dibromomethane rCBr 1.925 1.989 0.064
PH phosphorus monohydride rHP 1.420 1.483 0.063
C2H3Br vinyl bromide rCBr 1.884 1.947 0.063
PH phosphorus monohydride rPH 1.422 1.483 0.061
CuF Copper monofluoride rCuF 1.745 1.684 -0.061
CHBr3 bromoform rCBr 1.924 1.984 0.060
FCN Cyanogen fluoride rCF 1.262 1.321 0.059
CH2 Methylene rCH 1.085 1.143 0.058
CH2 Methylene rCH 1.085 1.143 0.058
C4H2O3 Maleic Anhydride rCO 1.386 1.444 0.058
HN3 hydrogen azide rNH 0.975 1.033 0.058
CF3Br Bromotrifluoromethane rCBr 1.923 1.981 0.057
HCl+ hydrogen chloride cation rHCl 1.315 1.372 0.057
C4H8O2 Ethyl acetate rCO 1.345 1.402 0.057
CF3Br Bromotrifluoromethane rCF 1.327 1.383 0.056
C2H4F2 1,2-difluoroethane rCF 1.390 1.446 0.056
DS Mercapto-d rSD 1.341 1.397 0.056
HCS+ Thioformyl cation rCS 1.478 1.534 0.056
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.390 0.055
OH- hydroxide anion rOH 0.964 1.019 0.055
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.923 0.055
AlN Aluminum nitride rNAl 1.786 1.732 -0.055
CSe Carbon monoselenide rCSe 1.676 1.731 0.054
CH2PH H2CPH rPH 1.420 1.474 0.054
C6F6 hexafluorobenzene rCF 1.325 1.379 0.054
C2H5F fluoroethane rCF 1.398 1.452 0.054
DCl Hydrochloric acid-d rDCl 1.275 1.328 0.054
C2H4F2 1,2-difluoroethane rCF 1.390 1.443 0.053
O2+ diatomic oxygen cation rOO 1.116 1.169 0.053
C2HF3 Trifluoroethylene rCF 1.316 1.368 0.052
NaK Sodium Potassium rNaK 3.589 3.537 -0.052
ArH+ Argon hydride cation rHAr 1.292 1.344 0.052
PH+ phosphorus monohydride cation rHP 1.435 1.486 0.051
C2H2F2 Ethene, 1,2-difluoro-, (E)- rCF 1.344 1.395 0.051
MgH+ magnesium monohydride cation rHMg 1.652 1.702 0.050
HF+ hydrogen fluoride cation rHF 1.014 1.065 0.050
127 molecules.