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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 MP2/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.314 4.886
Be2 Beryllium diatomic rBeBe 2.460 4.223 1.763
C12H8 biphenylene rCC 1.370 2.918 1.548
C12H8 biphenylene rCC 1.372 2.475 1.103
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.380 0.950
Be2 Beryllium diatomic rBeBe 2.460 1.819 -0.641
Na2 Sodium diatomic rNaNa 3.079 2.440 -0.639
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.537 0.445
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.551 0.438
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.547 0.434
C4H6O2 2,3-Butanedione rCH 1.114 1.538 0.424
Be2 Beryllium diatomic rBeBe 2.460 2.044 -0.416
C4H8O2 1,3-Dioxane rCH 1.095 1.456 0.361
K2 Potassium dimer rKK 3.905 4.204 0.299
O2 Oxygen diatomic rOO 1.208 1.487 0.279
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
Al2 Aluminum diatomic rAlAl 2.701 2.954 0.253
NO3 Nitrogen trioxide rNO 1.238 1.489 0.251
Al2 Aluminum diatomic rAlAl 2.701 2.452 -0.249
FO2 Dioxygen monofluoride rFO 1.649 1.403 -0.246
N2O3 Dinitrogen trioxide rNN 1.864 2.085 0.221
FO2 Dioxygen monofluoride rOO 1.200 1.410 0.210
KCl Potassium Chloride rKCl 2.667 2.876 0.209
CaCl calcium monochloride rClCa 2.437 2.632 0.195
B2 Boron diatomic rBB 1.590 1.396 -0.194
Si2 Silicon diatomic rSiSi 2.246 2.057 -0.189
CaH Calcium monohydride rHCa 2.003 2.188 0.186
CaH Calcium monohydride rHCa 2.003 2.188 0.186
O2 Oxygen diatomic rOO 1.208 1.392 0.184
FNO3 Fluorine nitrate rNO 1.507 1.685 0.178
FO Oxygen monofluoride rFO 1.354 1.526 0.171
ClNO2 Nitryl chloride rNCl 1.840 2.000 0.160
ClNO Nitrosyl chloride rNCl 1.975 2.129 0.154
AlN Aluminum nitride rNAl 1.786 1.657 -0.129
LiO lithium oxide rLiO 1.688 1.561 -0.127
AsN Arsenic mononitride rNAs 1.618 1.745 0.127
SeO Selenium monoxide rSeO 1.639 1.766 0.126
NaLi lithium sodium rLiNa 2.889 3.015 0.126
KH Potassium hydride rHK 2.243 2.367 0.125
CuF Copper monofluoride rCuF 1.745 1.621 -0.124
Li2 Lithium diatomic rLiLi 2.673 2.794 0.121
Li2 Lithium diatomic rLiLi 2.673 2.794 0.121
HNO Nitrosyl hydride rNO 1.209 1.330 0.121
C12H8 biphenylene rCC 1.432 1.545 0.113
O3 Ozone rOO 1.278 1.389 0.111
CuCl Copper monochloride rCuCl 2.051 1.941 -0.111
NO- nitric oxide anion rNO 1.258 1.366 0.108
NaK Sodium Potassium rNaK 3.589 3.697 0.108
CH3OCl methyl hypochlorite rCO 1.389 1.496 0.107
SO Sulfur monoxide rSO 1.481 1.586 0.105
SO Sulfur monoxide rSO 1.481 1.586 0.105
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.518 0.104
N2O3 Dinitrogen trioxide rNO 1.142 1.244 0.102
CH3NO3 Methyl nitrate rNO 1.402 1.503 0.101
BC boron monocarbide rBC 1.491 1.390 -0.101
CH3CHNOH Acetaldoxime rNO 1.408 1.508 0.100
C2 Carbon diatomic rCC 1.243 1.341 0.098
H2O3 Hydrogen trioxide rOO 1.428 1.526 0.098
HNO3 Nitric acid rNO 1.406 1.504 0.098
CH2O2 Dioxirane rOO 1.516 1.614 0.098
CaOH Calcium monohydroxide rOCa 1.976 2.074 0.098
C2H4O Ethylene oxide rCO 1.425 1.522 0.097
NF3 Nitrogen trifluoride rNF 1.365 1.460 0.096
C3H3NO Isoxazole rNO 1.399 1.494 0.095
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.501 0.094
NCl nitrogen monochloride rNCl 1.611 1.704 0.093
CH2O2 Dioxirane rCO 1.388 1.481 0.093
Cl2O Dichlorine monoxide rClO 1.696 1.789 0.093
CH3ONO Methyl nitrite rNO 1.182 1.274 0.092
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.494 0.091
C4H5NO 3-Methylisoxazole rNO 1.403 1.493 0.090
N2F2 (Z)-Difluorodiazene rNF 1.384 1.474 0.090
CH3CH(CH3)ONO Iso-propyl nitrite rNO 1.170 1.260 0.090
F2O Difluorine monoxide rFO 1.405 1.494 0.089
ZnS Zinc sulfide rSZn 2.046 1.957 -0.089
F3NO Nitrogen trifluoride oxide rNF 1.431 1.520 0.089
HNO2 Nitrous acid rNO 1.169 1.258 0.089
N2O Nitrous oxide rNN 1.128 1.216 0.088
C3H6O Propylene oxide rCO 1.436 1.523 0.087
KBr Potassium Bromide rKBr 2.821 2.908 0.087
SO Sulfur monoxide rOS 1.500 1.586 0.086
SO Sulfur monoxide rOS 1.500 1.586 0.086
CH3ONO Methyl nitrite rNO 1.398 1.484 0.086
NaOH sodium hydroxide rNaO 1.950 1.865 -0.085
OH- hydroxide anion rOH 0.964 1.049 0.085
Ne2+ Neon dimer cation rNeNe 1.765 1.681 -0.084
N2O3 Dinitrogen trioxide rNO 1.202 1.286 0.084
BC boron monocarbide rBC 1.491 1.575 0.084
He2+ helium dimer cation rHeHe 1.081 1.164 0.084
FNO3 Fluorine nitrate rFO 1.409 1.492 0.083
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.503 0.082
NO- nitric oxide anion rNO 1.258 1.340 0.082
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.522 0.080
PS phosphorus sulfide rPS 1.900 1.820 -0.080
FNO Nitrosyl fluoride rNO 1.136 1.216 0.080
CH3NO2 Methane, nitro- rNO 1.224 1.303 0.079
CH3COCl Acetyl Chloride rCCl 1.798 1.877 0.079
C6H5NO2 Nitrobenzene rNO 1.223 1.302 0.079
NO2 Nitrogen dioxide rNO 1.193 1.271 0.078
C12H8 biphenylene rCC 1.524 1.446 -0.078
C3H6O Oxetane rCO 1.446 1.524 0.078
C2H6N2O2 Dimethylnitroamine rNN 1.382 1.460 0.078
NF nitrogen fluoride rNF 1.317 1.394 0.077
N2O4 Dinitrogen tetroxide rNO 1.190 1.267 0.077
NaF sodium fluoride rNaF 1.926 1.850 -0.076
HNO2 Nitrous acid rNO 1.442 1.518 0.076
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.298 0.075
HOCl hypochlorous acid rClO 1.691 1.766 0.075
C3H8O2 1,3-Propanediol rCO 1.410 1.485 0.075
HO2 Hydroperoxy radical rOO 1.331 1.405 0.075
CH3NO3 Methyl nitrate rNO 1.205 1.279 0.074
PCl5 Phosphorus pentachloride rPCl 2.214 2.140 -0.074
NO+ nitric oxide cation rNO 1.066 1.140 0.074
CuH Copper monohydride rHCu 1.463 1.389 -0.073
CuH Copper monohydride rHCu 1.463 1.389 -0.073
BeO beryllium oxide rBeO 1.331 1.404 0.073
BeO beryllium oxide rBeO 1.331 1.404 0.073
HNO3 Nitric acid rNO 1.199 1.272 0.073
C4H6 1-Methylcyclopropene rCC 1.476 1.549 0.073
NH2OH hydroxylamine rNO 1.453 1.526 0.073
ClF3 Chlorine trifluoride rFCl 1.597 1.667 0.071
OClO Chlorine dioxide rClO 1.470 1.540 0.070
N2H2 trans-diazine rNN 1.252 1.322 0.070
SO+ sulfur monoxide cation rOS 1.424 1.494 0.070
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353 1.423 0.070
ClFO3 Perchloryl fluoride rFCl 1.598 1.668 0.070
H2O2 Hydrogen peroxide rOO 1.475 1.544 0.069
CH3NO3 Methyl nitrate rNO 1.208 1.277 0.069
C3H8O2 Methane, dimethoxy- rCO 1.382 1.451 0.069
BrO Bromine monoxide rOBr 1.718 1.786 0.068
CO Carbon monoxide rCO 1.128 1.196 0.068
NF nitrogen fluoride rNF 1.317 1.385 0.068
LiCl lithium chloride rLiCl 2.021 2.089 0.068
SeO2 Selenium dioxide rSeO 1.607 1.675 0.068
HNO3 Nitric acid rNO 1.211 1.279 0.068
N2O4 Dinitrogen tetroxide rNN 1.782 1.849 0.067
SOCl2 thionyl chloride rSCl 2.076 2.143 0.067
CH3CH(CH3)ONO Iso-propyl nitrite rCO 1.432 1.499 0.067
C2H5N Aziridine rCN 1.475 1.542 0.067
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.420 1.487 0.067
SO Sulfur monoxide rSO 1.481 1.547 0.066
SO Sulfur monoxide rSO 1.481 1.547 0.066
SO Sulfur monoxide rSO 1.481 1.547 0.066
SO Sulfur monoxide rSO 1.481 1.547 0.066
ClO Monochlorine monoxide rClO 1.596 1.662 0.066
ClO Monochlorine monoxide rClO 1.596 1.662 0.066
C4H5NO Isoxazole, 5-methyl- rCO 1.342 1.407 0.065
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.280 0.065
FNO3 Fluorine nitrate rNO 1.184 1.249 0.065
C3H4N2 1H-Pyrazole rNN 1.351 1.416 0.065
SSO Disulfur monoxide rSO 1.456 1.521 0.065
PO- phosphorus monoxide anion rOP 1.540 1.604 0.064
CF2 Difluoromethylene rCF 1.297 1.361 0.064
CCl carbon monochloride rCCl 1.649 1.713 0.064
C4H10O Methyl propyl ether rCO 1.408 1.472 0.064
C3H3NO Oxazole rCO 1.357 1.421 0.063
CH3I methyl iodide rCI 2.136 2.199 0.063
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.278 0.063
SeO Selenium monoxide rSeO 1.639 1.702 0.063
C4H5NO 3-Methylisoxazole rCO 1.342 1.405 0.063
C5H8 Bicyclo[2.1.0]pentane rCC 1.507 1.569 0.062
C4H8O Furan, tetrahydro- rCO 1.428 1.490 0.062
N2F2 (Z)-Difluorodiazene rNN 1.214 1.276 0.062
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416 1.478 0.062
C3H8O2 Methane, dimethoxy- rCO 1.382 1.444 0.062
ClF Chlorine monofluoride rFCl 1.628 1.690 0.061
N2O3 Dinitrogen trioxide rNO 1.217 1.278 0.061
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.339 -0.061
HN3 hydrogen azide rNH 0.975 1.036 0.061
PN Phosphorus mononitride rPN 1.491 1.552 0.061
C3H3NO Isoxazole rCO 1.344 1.404 0.060
C4H10O Ethoxy ethane rCO 1.411 1.471 0.060
C4H8O2 1,3-Dioxolane, 2-methyl- rCO 1.422 1.482 0.060
BrF5 bromine pentafluoride rFBr 1.689 1.749 0.060
HCF Fluoromethylene rCF 1.305 1.365 0.060
C2H3N3 1H-1,2,4-Triazole rCN 1.305 1.364 0.059
CH3CH2O Ethoxy radical rCC 1.521 1.462 -0.059
BeCl2 Beryllium chloride rBeCl 1.750 1.809 0.059
C4H8O2 Ethyl acetate rCO 1.345 1.403 0.058
C4H2O3 Maleic Anhydride rCO 1.386 1.444 0.058
C4H10O Propane, 2-methoxy- rCO 1.422 1.480 0.058
CH3OC2H5 Ethane, methoxy- rCO 1.412 1.470 0.058
HOF Hypofluorous acid rFO 1.442 1.499 0.057
C3F8 perfluoropropane rCF 1.330 1.387 0.057
NS+ nitrogen sulfide cation rNS 1.440 1.497 0.057
LiH Lithium Hydride rLiH 1.595 1.652 0.057
C4H10O2 Ethane, 1,2-dimethoxy- rCO 1.410 1.467 0.057
C5H10O 2H-Pyran, tetrahydro- rCO 1.420 1.477 0.057
C3O2 Carbon suboxide rCO 1.146 1.203 0.057
BHCl2 Borane, dichloro- rBH 1.130 1.187 0.057
BH3NH3 borane ammonia rBN 1.645 1.702 0.057
PO Phosphorus monoxide rPO 1.476 1.532 0.056
As2 Arsenic diatomic rAsAs 2.103 2.159 0.056
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.837 0.056
Mg2 Magnesium diatomic rMgMg 3.891 3.946 0.056
Mg2 Magnesium diatomic rMgMg 3.891 3.946 0.056
CH3OCH3 Dimethyl ether rCO 1.411 1.467 0.056
C4N2 2-Butynedinitrile rCN 1.140 1.195 0.055
B2 Boron diatomic rBB 1.590 1.645 0.055
CH3OCHO methyl formate rCO 1.437 1.492 0.055
HCO Formyl radical rCH 1.080 1.135 0.055
MgF2 Magnesium fluoride rFMg 1.770 1.715 -0.055
C4H4O Furan rCO 1.362 1.417 0.055
GaCl3 Gallium trichloride rClGa 2.180 2.126 -0.055
CH3OC2H5 Ethane, methoxy- rCO 1.412 1.467 0.055
CF Fluoromethylidyne rCF 1.276 1.331 0.054
C4H10O Methyl propyl ether rCO 1.413 1.467 0.054
CCl2 dichloromethylene rCCl 1.711 1.765 0.054
CH3O Methoxy radical rCO 1.405 1.459 0.054
FCN Cyanogen fluoride rCF 1.262 1.315 0.053
C3H3NO Oxazole rCO 1.370 1.423 0.053
SO2 Sulfur dioxide rSO 1.432 1.485 0.053
CF2 Difluoromethylene rCF 1.297 1.350 0.053
HCF Fluoromethylene rCF 1.305 1.358 0.053
C2H3N3 1H-1,2,4-Triazole rCN 1.348 1.401 0.053
HCF Fluoromethylene rCH 1.138 1.085 -0.053
CaOH Calcium monohydroxide rHO 0.930 0.983 0.053
CH3COF Acetyl fluoride rCF 1.348 1.400 0.052
ClNO Nitrosyl chloride rNO 1.139 1.191 0.052
C5H12O Butane, 1-methoxy- rCO 1.415 1.467 0.052
NCl nitrogen monochloride rNCl 1.611 1.663 0.052
CH3ONO Methyl nitrite rCO 1.437 1.489 0.052
AlO Aluminum monoxide rAlO 1.618 1.670 0.052
HClO4 perchloric acid rOCl 1.641 1.693 0.052
HOCH2COOH Hydroxyacetic acid rCO 1.406 1.458 0.052
BrF3 Bromine trifluoride rFBr 1.721 1.772 0.051
ClNO2 Nitryl chloride rNO 1.202 1.253 0.051
HOBr Hypobromous acid rBrO 1.834 1.885 0.051
HOBr Hypobromous acid rBrO 1.834 1.885 0.051
C2H6O2 1,2-Ethanediol rCO 1.420 1.471 0.051
F2 Fluorine diatomic rFF 1.412 1.463 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
CH3NO3 Methyl nitrate rCO 1.437 1.488 0.051
C4H8O2 Ethyl acetate rCO 1.345 1.396 0.051
CH3OCHO methyl formate rCO 1.334 1.385 0.051
236 molecules.