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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 CID/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.255 4.827
Be2 Beryllium diatomic rBeBe 2.460 4.613 2.153
Mg2 Magnesium diatomic rMgMg 3.891 5.714 1.823
C12H8 biphenylene rCC 1.370 2.892 1.522
C12H8 biphenylene rCC 1.372 2.450 1.078
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.374 0.944
Al2 Aluminum diatomic rAlAl 2.701 3.236 0.535
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.527 0.435
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.544 0.431
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.540 0.427
C4H6O2 2,3-Butanedione rCH 1.114 1.529 0.415
Be2 Beryllium diatomic rBeBe 2.460 2.053 -0.407
HClO4 perchloric acid rOCl 1.404 1.746 0.342
C4H8O2 1,3-Dioxane rCH 1.095 1.435 0.340
HClO4 perchloric acid rOCl 1.414 1.749 0.335
K2 Potassium dimer rKK 3.905 4.199 0.294
Cl2+ chlorine diatomic cation rClCl 1.892 2.153 0.262
Cl2 Chlorine diatomic rClCl 1.988 2.239 0.251
SOCl2 thionyl chloride rSCl 2.076 2.321 0.245
BrCl Bromine monochloride rClBr 2.136 2.365 0.229
SCl2 Sulfur dichloride rSCl 2.014 2.243 0.229
SCl2 Sulfur dichloride rSCl 2.014 2.243 0.229
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.257 0.227
Br2 Bromine diatomic rBrBr 2.281 2.497 0.216
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.247 0.209
CaH Calcium monohydride rHCa 2.003 2.202 0.200
SCl sulfur monochloride rSCl 1.975 2.174 0.199
S2 Sulfur diatomic rSS 1.889 2.088 0.198
PCl phosphorus chloride rPCl 2.018 2.216 0.198
KCl Potassium Chloride rKCl 2.667 2.861 0.195
Ne2 Neon dimer rNeNe 3.100 2.908 -0.192
AlCl Aluminum monochloride rAlCl 2.130 2.311 0.180
SO2F2 Sulfuryl fluoride rOS 1.405 1.580 0.175
SO2F2 Sulfuryl fluoride rFS 1.530 1.704 0.174
NCl nitrogen monochloride rNCl 1.611 1.783 0.172
NCl nitrogen monochloride rNCl 1.611 1.778 0.168
HClO4 perchloric acid rOCl 1.641 1.807 0.166
SO Sulfur monoxide rSO 1.481 1.646 0.165
SO Sulfur monoxide rSO 1.481 1.646 0.165
S2+ sulfur dimer cation rSS 1.825 1.988 0.163
KBr Potassium Bromide rKBr 2.821 2.980 0.159
SO2 Sulfur dioxide rSO 1.432 1.590 0.158
SiH2Cl2 dichlorosilane rSiCl 2.033 2.191 0.158
SF4 Sulfur tetrafluoride rSF 1.545 1.701 0.156
PBr3 Phosphorus tribromide rPBr 2.220 2.376 0.155
KH Potassium hydride rHK 2.243 2.396 0.153
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.177 0.151
GeCl Germanium monochloride rClGe 2.164 2.314 0.150
As4 Arsenic tetramer rAsAs 2.435 2.583 0.148
F2SO Thionyl Fluoride rFS 1.585 1.733 0.148
Se2 Selenium diatomic rSeSe 2.166 2.313 0.147
F2SO Thionyl Fluoride rOS 1.413 1.559 0.146
SO Sulfur monoxide rOS 1.500 1.646 0.146
SO Sulfur monoxide rOS 1.500 1.646 0.146
PF+ phosphorus monofluoride cation rFP 1.500 1.645 0.145
SF2 sulfur difluoride rSF 1.587 1.728 0.140
SF6 Sulfur Hexafluoride rSF 1.561 1.701 0.140
CCl2 dichloromethylene rCCl 1.711 1.851 0.140
SF5Cl sulfur chloropentafluoride rFS 1.576 1.715 0.139
SeS Selenium monosulfide rSSe 2.037 2.173 0.136
SOCl2 thionyl chloride rSO 1.443 1.577 0.134
PO- phosphorus monoxide anion rOP 1.540 1.674 0.134
SO Sulfur monoxide rSO 1.481 1.615 0.134
SO Sulfur monoxide rSO 1.481 1.615 0.134
SO+ sulfur monoxide cation rOS 1.424 1.558 0.134
BrF5 bromine pentafluoride rFBr 1.689 1.821 0.132
Si2 Silicon diatomic rSiSi 2.246 2.378 0.132
PF phosphorus monofluoride rPF 1.593 1.717 0.125
GaCl Gallium monochloride rClGa 2.202 2.325 0.124
P2+ phosphorus dimer cation rPP 1.986 2.110 0.124
Cu2 Copper dimer rCuCu 2.220 2.096 -0.123
AlN Aluminum nitride rNAl 1.786 1.908 0.122
SO Sulfur monoxide rOS 1.500 1.615 0.115
SO Sulfur monoxide rOS 1.500 1.615 0.115
SF4 Sulfur tetrafluoride rSF 1.646 1.760 0.114
GeCl2 Germanium dichloride rClGe 2.186 2.298 0.112
CH2Cl chloromethyl radical rCCl 1.691 1.802 0.111
CH2Cl chloromethyl radical rCCl 1.691 1.800 0.109
HOBr Hypobromous acid rBrO 1.834 1.939 0.105
SiF2 Silicon difluoride rFSi 1.590 1.694 0.104
BrO Bromine monoxide rOBr 1.718 1.821 0.103
Si2 Silicon diatomic rSiSi 2.246 2.144 -0.102
BrF Bromine monofluoride rFBr 1.759 1.860 0.101
BrF3 Bromine trifluoride rFBr 1.721 1.822 0.101
C6H5Cl chlorobenzene rCCl 1.725 1.825 0.100
SeO Selenium monoxide rSeO 1.639 1.737 0.098
P2 Phosphorus diatomic rPP 1.893 1.990 0.097
Na2 Sodium diatomic rNaNa 3.079 3.176 0.097
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.824 0.096
KF Potassium Fluoride rKF 2.171 2.267 0.096
CH2FCl fluorochloromethane rCCl 1.762 1.858 0.096
C12H8 biphenylene rCC 1.524 1.428 -0.096
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.828 0.093
BC boron monocarbide rBC 1.491 1.399 -0.093
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.907 0.091
BeCl2 Beryllium chloride rBeCl 1.750 1.840 0.090
C2 Carbon diatomic rCC 1.243 1.332 0.090
C12H8 biphenylene rCC 1.432 1.522 0.090
Li2 Lithium diatomic rLiLi 2.673 2.762 0.089
CHF2Cl difluorochloromethane rCCl 1.747 1.835 0.088
AlH+ aluminum monohydride cation rHAl 1.602 1.689 0.087
ZnS Zinc sulfide rSZn 2.046 2.131 0.085
LiCl- lithium chloride anion rLiCl 2.180 2.264 0.084
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.849 0.084
NaK Sodium Potassium rNaK 3.589 3.673 0.084
CO Carbon monoxide rCO 1.128 1.211 0.083
BBr Boron monobromide rBBr 1.888 1.970 0.082
He2+ helium dimer cation rHeHe 1.081 1.162 0.081
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.891 0.081
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.891 0.080
CH3OCl methyl hypochlorite rCO 1.389 1.468 0.079
BrF3 Bromine trifluoride rFBr 1.810 1.889 0.079
NaLi lithium sodium rLiNa 2.889 2.967 0.078
HCF Fluoromethylene rCF 1.305 1.381 0.076
CH3Br methyl bromide rCBr 1.934 2.009 0.075
CH3CH2O Ethoxy radical rCC 1.521 1.446 -0.075
F2 Fluorine diatomic rFF 1.412 1.486 0.074
BrF5 bromine pentafluoride rFBr 1.774 1.848 0.074
CF2 Difluoromethylene rCF 1.297 1.371 0.073
CH2O2 Dioxirane rOO 1.516 1.588 0.073
CuCl Copper monochloride rCuCl 2.051 2.124 0.072
LiH Lithium Hydride rLiH 1.595 1.667 0.072
BF Boron monofluoride rBF 1.267 1.336 0.070
MgH+ magnesium monohydride cation rHMg 1.652 1.720 0.068
NS+ nitrogen sulfide cation rNS 1.440 1.506 0.066
B2 Boron diatomic rBB 1.590 1.654 0.064
GeF Germanium monofluoride rFGe 1.745 1.808 0.063
CH2Br2 dibromomethane rCBr 1.925 1.986 0.061
SeO Selenium monoxide rSeO 1.639 1.701 0.061
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.929 0.061
NaH sodium hydride rNaH 1.887 1.947 0.060
AsF Arsenic monofluoride rFAs 1.736 1.796 0.060
SiH+ silicon monohydride cation rHSi 1.504 1.563 0.059
H2O3 Hydrogen trioxide rOO 1.428 1.487 0.059
NF nitrogen fluoride rNF 1.317 1.375 0.058
PH phosphorus monohydride rHP 1.418 1.475 0.057
HO2 Hydroperoxy radical rOO 1.331 1.388 0.057
HFCO formyl fluoride rCF 1.338 1.395 0.057
CS carbon monosulfide rCS 1.535 1.592 0.057
BH3NH3 borane ammonia rBN 1.645 1.702 0.057
HCNO fulminic acid rNO 1.199 1.256 0.057
HCCF Fluoroacetylene rCF 1.279 1.335 0.056
CH2O2 Dioxirane rCO 1.388 1.443 0.056
H2O2 Hydrogen peroxide rOO 1.475 1.530 0.055
PH phosphorus monohydride rHP 1.420 1.475 0.055
SiH2 silicon dihydride rSiH 1.514 1.569 0.055
CHBr3 bromoform rCBr 1.924 1.979 0.055
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.390 0.055
AsF Arsenic monofluoride rFAs 1.736 1.790 0.054
C3H8O2 1,3-Propanediol rCO 1.410 1.463 0.053
PH phosphorus monohydride rPH 1.422 1.475 0.053
O2 Oxygen diatomic rOO 1.208 1.260 0.053
Si(CH3)4 tetramethylsilane rSiC 1.875 1.928 0.053
BrCN Cyanogen bromide rCBr 1.789 1.840 0.051
C2H2F2 Ethene, 1,2-difluoro-, (E)- rCF 1.344 1.395 0.051
C2H4F2 1,2-difluoroethane rCF 1.390 1.441 0.051
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.471 0.050
157 molecules.