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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 CCD/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.316 4.888
Be2 Beryllium diatomic rBeBe 2.460 4.810 2.350
C12H8 biphenylene rCC 1.370 2.916 1.546
Mg2 Magnesium diatomic rMgMg 3.891 5.233 1.342
C12H8 biphenylene rCC 1.372 2.472 1.100
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.385 0.955
Al2 Aluminum diatomic rAlAl 2.701 3.309 0.608
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.557 0.444
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.535 0.443
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.551 0.438
C4H6O2 2,3-Butanedione rCH 1.114 1.538 0.424
Be2 Beryllium diatomic rBeBe 2.460 2.050 -0.410
C4H8O2 1,3-Dioxane rCH 1.095 1.450 0.355
SOCl2 thionyl chloride rSCl 2.076 2.421 0.345
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.368 0.338
S2Cl2 Disulfur dichloride rSS 1.931 2.264 0.333
Cl2+ chlorine diatomic cation rClCl 1.892 2.210 0.318
K2 Potassium dimer rKK 3.905 4.220 0.315
Cl2 Chlorine diatomic rClCl 1.988 2.279 0.291
I2 Iodine diatomic rII 2.665 2.949 0.283
SCl2 Sulfur dichloride rSCl 2.014 2.296 0.282
SCl2 Sulfur dichloride rSCl 2.014 2.296 0.282
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.307 0.269
CaCl calcium monochloride rClCa 2.437 2.700 0.264
S2 Sulfur diatomic rSS 1.889 2.150 0.261
S2Cl2 Disulfur dichloride rSCl 2.057 2.311 0.254
BrCl Bromine monochloride rClBr 2.136 2.390 0.254
S8 Octasulfur rSS 2.059 2.313 0.254
NO3 Nitrogen trioxide rNO 1.238 1.488 0.251
IBr Iodine monobromide rBrI 2.469 2.716 0.247
HClO4 perchloric acid rOCl 1.404 1.648 0.244
PCl phosphorus chloride rPCl 2.018 2.257 0.239
CaF Calcuium monofluoride rFCa 1.967 2.203 0.236
Br2 Bromine diatomic rBrBr 2.281 2.513 0.232
HClO4 perchloric acid rOCl 1.414 1.645 0.231
PBr3 Phosphorus tribromide rPBr 2.220 2.445 0.225
Se2 Selenium diatomic rSeSe 2.166 2.390 0.224
SCl sulfur monochloride rSCl 1.975 2.196 0.221
As4 Arsenic tetramer rAsAs 2.435 2.652 0.217
S2+ sulfur dimer cation rSS 1.825 2.041 0.216
KCl Potassium Chloride rKCl 2.667 2.880 0.213
NCl nitrogen monochloride rNCl 1.611 1.817 0.207
CaH Calcium monohydride rHCa 2.003 2.208 0.206
CaH Calcium monohydride rHCa 2.003 2.208 0.206
HClO4 perchloric acid rOCl 1.641 1.846 0.205
KBr Potassium Bromide rKBr 2.821 3.018 0.197
NCl nitrogen monochloride rNCl 1.611 1.803 0.192
CCl2 dichloromethylene rCCl 1.711 1.899 0.188
Se2 Selenium diatomic rSeSe 2.166 2.346 0.180
B2 Boron diatomic rBB 1.590 1.412 -0.178
SeS Selenium monosulfide rSSe 2.037 2.211 0.174
SO Sulfur monoxide rSO 1.481 1.647 0.166
SO Sulfur monoxide rSO 1.481 1.647 0.166
CHF2Cl difluorochloromethane rCCl 1.747 1.911 0.164
P2+ phosphorus dimer cation rPP 1.986 2.150 0.164
AlCl Aluminum monochloride rAlCl 2.130 2.293 0.163
KH Potassium hydride rHK 2.243 2.405 0.163
SiH2Cl2 dichlorosilane rSiCl 2.033 2.190 0.157
CH2FCl fluorochloromethane rCCl 1.762 1.918 0.156
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.174 0.148
SO Sulfur monoxide rOS 1.500 1.647 0.147
SO Sulfur monoxide rOS 1.500 1.647 0.147
Na2 Sodium diatomic rNaNa 3.079 3.225 0.146
CH2Cl chloromethyl radical rCCl 1.691 1.836 0.145
GeCl Germanium monochloride rClGe 2.164 2.307 0.143
SO2 Sulfur dioxide rSO 1.432 1.574 0.142
CH2Cl chloromethyl radical rCCl 1.691 1.829 0.138
SO2F2 Sulfuryl fluoride rOS 1.405 1.540 0.135
O2 Oxygen diatomic rOO 1.208 1.338 0.131
C2Cl2 dichloroacetylene rCCl 1.612 1.741 0.130
F2SO Thionyl Fluoride rOS 1.413 1.540 0.127
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.855 0.127
Al2 Aluminum diatomic rAlAl 2.701 2.576 -0.126
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.900 0.124
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.859 0.124
PO- phosphorus monoxide anion rOP 1.540 1.662 0.122
C6H5Cl chlorobenzene rCCl 1.725 1.847 0.122
SO2F2 Sulfuryl fluoride rFS 1.530 1.649 0.119
SO Sulfur monoxide rSO 1.481 1.600 0.119
SO Sulfur monoxide rSO 1.481 1.600 0.119
CuCl Copper monochloride rCuCl 2.051 2.169 0.118
GaCl Gallium monochloride rClGa 2.202 2.319 0.117
C12H8 biphenylene rCC 1.432 1.548 0.116
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.879 0.114
SF4 Sulfur tetrafluoride rSF 1.545 1.658 0.113
BBr Boron monobromide rBBr 1.888 2.001 0.113
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.929 0.113
P2 Phosphorus diatomic rPP 1.893 2.006 0.113
GeCl2 Germanium dichloride rClGe 2.186 2.296 0.110
SOCl2 thionyl chloride rSO 1.443 1.552 0.109
As2 Arsenic diatomic rAsAs 2.103 2.210 0.107
O2+ diatomic oxygen cation rOO 1.116 1.223 0.107
O2+ diatomic oxygen cation rOO 1.116 1.223 0.107
SF2 sulfur difluoride rSF 1.587 1.694 0.107
Si2 Silicon diatomic rSiSi 2.246 2.140 -0.106
NaK Sodium Potassium rNaK 3.589 3.694 0.105
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.915 0.105
O2 Oxygen diatomic rOO 1.208 1.311 0.104
CaOH Calcium monohydroxide rOCa 1.976 2.079 0.103
PO2 Phosphorus dioxide rPO 1.467 1.568 0.102
NaLi lithium sodium rLiNa 2.889 2.991 0.102
PO Phosphorus monoxide rPO 1.476 1.577 0.101
F2SO Thionyl Fluoride rFS 1.585 1.685 0.100
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
SO Sulfur monoxide rOS 1.500 1.600 0.100
SO Sulfur monoxide rOS 1.500 1.600 0.100
CH3OCl methyl hypochlorite rCO 1.389 1.487 0.098
SeO Selenium monoxide rSeO 1.639 1.737 0.097
OH- hydroxide anion rOH 0.964 1.061 0.097
BrO Bromine monoxide rOBr 1.718 1.815 0.097
CuF Copper monofluoride rCuF 1.745 1.649 -0.096
PF+ phosphorus monofluoride cation rFP 1.500 1.596 0.096
H2O3 Hydrogen trioxide rOO 1.428 1.520 0.092
Ne2+ Neon dimer cation rNeNe 1.765 1.674 -0.091
CH3CHNOH Acetaldoxime rNO 1.408 1.499 0.091
KF Potassium Fluoride rKF 2.171 2.262 0.091
ZnS Zinc sulfide rSZn 2.046 2.137 0.091
AlN Aluminum nitride rNAl 1.786 1.875 0.089
He2+ helium dimer cation rHeHe 1.081 1.169 0.088
C2 Carbon diatomic rCC 1.243 1.331 0.088
HOBr Hypobromous acid rBrO 1.834 1.922 0.088
HOBr Hypobromous acid rBrO 1.834 1.922 0.088
SF5Cl sulfur chloropentafluoride rFS 1.576 1.664 0.088
BeCl2 Beryllium chloride rBeCl 1.750 1.838 0.088
BC boron monocarbide rBC 1.491 1.578 0.087
BC boron monocarbide rBC 1.491 1.405 -0.087
BrF3 Bromine trifluoride rFBr 1.721 1.808 0.087
SF6 Sulfur Hexafluoride rSF 1.561 1.647 0.086
NS+ nitrogen sulfide cation rNS 1.440 1.524 0.084
NO- nitric oxide anion rNO 1.258 1.340 0.082
CH3Br methyl bromide rCBr 1.934 2.016 0.082
BrF Bromine monofluoride rFBr 1.759 1.840 0.081
MgCl2 Magnesium dichloride rMgCl 2.180 2.261 0.081
CH3ONO Methyl nitrite rNO 1.398 1.479 0.081
CH2O2 Dioxirane rCO 1.388 1.469 0.081
BrF5 bromine pentafluoride rFBr 1.689 1.769 0.080
NaBr Sodium Bromide rNaBr 2.502 2.582 0.080
CO Carbon monoxide rCO 1.128 1.208 0.079
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.500 0.079
C12H8 biphenylene rCC 1.524 1.447 -0.077
CH3I methyl iodide rCI 2.136 2.212 0.076
NO- nitric oxide anion rNO 1.258 1.334 0.076
CH2Br2 dibromomethane rCBr 1.925 2.001 0.076
NaH sodium hydride rNaH 1.887 1.961 0.075
NaH sodium hydride rNaH 1.887 1.961 0.075
AlH+ aluminum monohydride cation rHAl 1.602 1.677 0.075
NF nitrogen fluoride rNF 1.317 1.392 0.075
CHBr3 bromoform rCBr 1.924 1.998 0.074
LiH Lithium Hydride rLiH 1.595 1.669 0.074
CF3Br Bromotrifluoromethane rCBr 1.923 1.997 0.074
LiBr Lithium Bromide rLiBr 2.170 2.244 0.074
CH2O2 Dioxirane rOO 1.516 1.589 0.073
PF phosphorus monofluoride rPF 1.593 1.665 0.072
MgH+ magnesium monohydride cation rHMg 1.652 1.723 0.071
NH2OH hydroxylamine rNO 1.453 1.524 0.071
C3H8O2 1,3-Propanediol rCO 1.410 1.480 0.070
C2H3Br vinyl bromide rCBr 1.884 1.954 0.070
HCNO fulminic acid rNO 1.199 1.269 0.070
HNO2 Nitrous acid rNO 1.442 1.511 0.069
N2O3 Dinitrogen trioxide rNN 1.864 1.795 -0.069
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.935 0.067
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.474 0.067
CBr4 Carbon tetrabromide rCBr 1.942 2.009 0.067
C2H5Br Ethyl bromide rCBr 1.950 2.017 0.067
H2O2 Hydrogen peroxide rOO 1.475 1.541 0.066
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
HN3 hydrogen azide rNH 0.975 1.039 0.064
AlH aluminum monohydride rAlH 1.648 1.711 0.064
SF4 Sulfur tetrafluoride rSF 1.646 1.709 0.063
GaH Gallium monohydride rHGa 1.663 1.726 0.063
GaF Gallium monofluoride rFGa 1.774 1.711 -0.063
HI Hydrogen iodide rHI 1.609 1.672 0.063
F2 Fluorine diatomic rFF 1.412 1.474 0.062
CF2 Difluoromethylene rCF 1.297 1.359 0.062
BrCN Cyanogen bromide rCBr 1.789 1.851 0.062
MgH magnesium monohydride rMgH 1.730 1.792 0.062
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.568 0.061
Si(CH3)4 tetramethylsilane rSiC 1.875 1.935 0.060
B2 Boron diatomic rBB 1.590 1.650 0.060
HCF Fluoromethylene rCF 1.305 1.364 0.059
N2O3 Dinitrogen trioxide rNO 1.142 1.201 0.059
CS carbon monosulfide rCS 1.535 1.593 0.058
Li2 Lithium diatomic rLiLi 2.673 2.731 0.058
HNO2 Nitrous acid rNO 1.169 1.226 0.057
CH3CH2O Ethoxy radical rCC 1.521 1.464 -0.057
C4H8O Furan, tetrahydro- rCO 1.428 1.484 0.056
BH3NH3 borane ammonia rBN 1.645 1.700 0.055
CH3ONO Methyl nitrite rNO 1.182 1.236 0.054
AsN Arsenic mononitride rNAs 1.618 1.672 0.054
PH phosphorus monohydride rHP 1.418 1.472 0.054
FCN Cyanogen fluoride rCF 1.262 1.316 0.054
N2O3 Dinitrogen trioxide rNO 1.202 1.256 0.054
SeO2 Selenium dioxide rSeO 1.607 1.659 0.052
C3F8 perfluoropropane rCF 1.330 1.382 0.052
AlN Aluminum nitride rNAl 1.786 1.734 -0.052
SiH Silylidyne rSiH 1.520 1.572 0.052
PH phosphorus monohydride rHP 1.420 1.472 0.052
GeH germylidene rHGe 1.588 1.639 0.051
H2S Hydrogen sulfide rSH 1.328 1.379 0.051
PH phosphorus monohydride rHP 1.418 1.469 0.051
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.265 0.050
C4H8O2 Ethyl acetate rCO 1.345 1.395 0.050
BrF3 Bromine trifluoride rFBr 1.810 1.860 0.050
203 molecules.