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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 G3

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.200 4.772
CH3SSCH3 Disulfide, dimethyl rCH 1.097 4.688 3.591
CH3COCH2CH3 2-Butanone rCO 1.218 4.683 3.465
CH3COCH2CH3 2-Butanone rCH 1.091 4.236 3.145
CH3COCH2CH3 2-Butanone rCH 1.096 4.236 3.140
Mg2 Magnesium diatomic rMgMg 3.891 7.000 3.109
Mg2 Magnesium diatomic rMgMg 3.891 7.000 3.109
C4H8O Furan, tetrahydro- rCH 1.115 3.889 2.774
CH3CH2CHO Propanal rCH 1.105 3.823 2.718
C5H8 Cyclobutane, methylene- rCH 1.101 3.791 2.690
CH3ONO Methyl nitrite rNO 1.398 3.633 2.235
C4H6S Thiophene, 2,5-dihydro- rCH 1.085 3.134 2.049
CH3COCH2CH3 2-Butanone rCH 1.093 3.138 2.045
CH3COCH2CH3 2-Butanone rCH 1.093 3.076 1.983
C5H6 1,3-Cyclopentadiene rCC 1.340 3.307 1.967
C6H8 1,3-Cyclohexadiene rCC 1.521 3.374 1.853
CH3CHCHCH3 2-Butene, (Z)- rCC 1.346 3.189 1.843
CH3CH2CHO Propanal rCH 1.115 2.803 1.688
CH3CH2NH2 Ethylamine rNH 1.052 2.692 1.640
CH3CHCHCH3 2-Butene, (E)- rCC 1.508 3.027 1.519
CH3COCH2CH3 2-Butanone rCH 1.095 2.611 1.516
C4H8O Furan, tetrahydro- rCC 1.536 3.036 1.500
C12H8 biphenylene rCC 1.370 2.859 1.489
C5H8 Cyclobutane, methylene- rCC 1.331 2.798 1.467
FO2 Dioxygen monofluoride rFO 1.649 3.109 1.460
CH3CH2CHO Propanal rCH 1.096 2.505 1.409
CH3CH2CHO Propanal rCH 1.103 2.505 1.402
CH3CH2NH2 Ethylamine rCH 1.107 2.471 1.364
C6H8 1,3-Cyclohexadiene rCH 1.090 2.427 1.337
CH3ONO Methyl nitrite rCH 1.102 2.274 1.172
C4H6S Thiophene, 2,5-dihydro- rCC 1.518 2.662 1.144
C6H8 1,3-Cyclohexadiene rCH 1.100 2.235 1.135
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.506 1.076
C6H12 Cyclohexane rCH 1.093 2.162 1.069
C12H8 biphenylene rCC 1.372 2.423 1.051
C5H8 Cyclopentene rCH 1.085 2.127 1.042
CH3CHCHCH3 2-Butene, (Z)- rCC 1.506 2.546 1.040
CH3SSCH3 Disulfide, dimethyl rSS 2.038 1.080 -0.958
C5H8 Cyclopentene rCC 1.518 2.351 0.833
C4H6S Thiophene, 2,5-dihydro- rCC 1.340 2.154 0.814
C6H8 1,3-Cyclohexadiene rCC 1.466 2.202 0.736
C4H6S Thiophene, 2,5-dihydro- rCH 1.095 1.829 0.734
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 2.288 0.728
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.083 -0.727
Be2 Beryllium diatomic rBeBe 2.460 1.780 -0.680
C5H8 Cyclobutane, methylene- rCC 1.557 2.230 0.673
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 2.424 0.608
CH3ONO Methyl nitrite rNO 1.182 1.768 0.586
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.760 0.545
C6H8 1,3-Cyclohexadiene rCC 1.536 1.077 -0.459
C5H8 Cyclobutane, methylene- rCC 1.524 1.084 -0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
CH3COCH2CH3 2-Butanone rCC 1.507 1.081 -0.426
C4H6O2 2,3-Butanedione rCH 1.114 1.539 0.425
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
CH3CH2NH2 Ethylamine rCN 1.475 1.086 -0.389
C5H6 1,3-Cyclopentadiene rCC 1.460 1.074 -0.386
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.760 0.353
C4H8O Furan, tetrahydro- rCO 1.428 1.757 0.329
Al2 Aluminum diatomic rAlAl 2.701 2.991 0.290
C4H8O2 1,3-Dioxane rCH 1.095 1.384 0.289
N2O3 Dinitrogen trioxide rNN 1.864 1.580 -0.284
CH3ONO Methyl nitrite rCO 1.437 1.156 -0.281
C6H8 1,3-Cyclohexadiene rCC 1.349 1.076 -0.273
CH3CHCHCH3 2-Butene, (E)- rCC 1.347 1.080 -0.267
K2 Potassium dimer rKK 3.905 4.163 0.258
CH3COCH2CH3 2-Butanone rCC 1.512 1.770 0.258
CH3ONO Methyl nitrite rCH 1.090 1.339 0.249
B2 Boron diatomic rBB 1.590 1.342 -0.248
CH3CH2CHO Propanal rCC 1.509 1.747 0.238
CH3CH2CHO Propanal rCC 1.523 1.759 0.236
CH3CH2NH2 Ethylamine rCC 1.531 1.764 0.233
C2H5NO3 Nitric acid, ethyl ester rCC 1.528 1.758 0.230
Be2 Beryllium diatomic rBeBe 2.460 2.241 -0.219
CH3COCH2CH3 2-Butanone rCC 1.531 1.749 0.218
C5H6 1,3-Cyclopentadiene rCC 1.540 1.329 -0.211
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530 1.329 -0.201
N2O4 Dinitrogen tetroxide rNN 1.782 1.581 -0.201
Be2 Beryllium diatomic rBeBe 2.460 2.656 0.196
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
Al2 Aluminum diatomic rAlAl 2.701 2.539 -0.162
C5H8 Cyclopentene rCC 1.350 1.511 0.161
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
CH3CH2O Ethoxy radical rCC 1.521 1.388 -0.133
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.085 -0.130
FNO Nitrosyl fluoride rNF 1.512 1.384 -0.128
CH3CH2CHO Propanal rCO 1.210 1.083 -0.127
FNO3 Fluorine nitrate rNO 1.507 1.385 -0.122
B2 Boron diatomic rBB 1.590 1.476 -0.114
C12H8 biphenylene rCC 1.524 1.410 -0.114
NaLi lithium sodium rLiNa 2.889 2.999 0.110
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
Ne2 Neon dimer rNeNe 3.100 2.992 -0.108
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.103
NO3 Nitrogen trioxide rNO 1.238 1.334 0.097
HNO2 Nitrous acid rNO 1.442 1.347 -0.095
Li2 Lithium diatomic rLiLi 2.673 2.767 0.094
AsN Arsenic mononitride rNAs 1.618 1.530 -0.088
C2H2O4 Oxalic Acid rCC 1.544 1.458 -0.086
BN boron nitride rBN 1.325 1.239 -0.086
BN boron nitride rBN 1.325 1.239 -0.086
B2 Boron diatomic rBB 1.590 1.506 -0.084
LiO lithium oxide rLiO 1.688 1.605 -0.083
F3NO Nitrogen trifluoride oxide rNF 1.431 1.350 -0.081
ClNO2 Nitryl chloride rNCl 1.840 1.760 -0.080
AlO Aluminum monoxide rAlO 1.618 1.697 0.079
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.335 -0.079
H2O2 Hydrogen peroxide rOO 1.475 1.396 -0.079
SO2Cl2 Sulfuryl chloride rSCl 2.076 1.999 -0.077
O3 Ozone rOO 1.278 1.204 -0.074
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.326 -0.074
S2Cl2 Disulfur dichloride rSS 1.931 2.004 0.073
HNO3 Nitric acid rNO 1.406 1.334 -0.072
CH3NO3 Methyl nitrate rNO 1.402 1.330 -0.072
C12H8 biphenylene rCC 1.432 1.504 0.072
BO2 Boron dioxide rBO 1.265 1.194 -0.072
Ne2+ Neon dimer cation rNeNe 1.765 1.694 -0.071
PCl5 Phosphorus pentachloride rPCl 2.214 2.145 -0.069
CH2O2 Dioxirane rOO 1.516 1.447 -0.069
B2 Boron diatomic rBB 1.590 1.658 0.068
ClNO Nitrosyl chloride rNCl 1.975 1.907 -0.068
CO Carbon monoxide rCO 1.128 1.196 0.067
GaCl3 Gallium trichloride rClGa 2.180 2.113 -0.067
F2 Fluorine diatomic rFF 1.412 1.345 -0.067
HOF Hypofluorous acid rFO 1.442 1.375 -0.067
C2Cl2 dichloroacetylene rCC 1.246 1.180 -0.066
BC boron monocarbide rBC 1.491 1.425 -0.066
HCF Fluoromethylene rCH 1.138 1.074 -0.064
NaK Sodium Potassium rNaK 3.589 3.652 0.063
BrO Bromine monoxide rOBr 1.718 1.778 0.061
PS phosphorus sulfide rPS 1.900 1.960 0.060
NS Mononitrogen monosulfide rNS 1.497 1.557 0.059
FNO3 Fluorine nitrate rFO 1.409 1.350 -0.059
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
HNO Nitrosyl hydride rNH 1.090 1.031 -0.059
AlN Aluminum nitride rNAl 1.786 1.729 -0.057
F2O Difluorine monoxide rFO 1.405 1.348 -0.057
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.350 -0.055
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.366 -0.055
C6H6 Fulvene rCH 1.130 1.075 -0.055
C3H8O2 1,3-Propanediol rCH 1.140 1.086 -0.054
B3N3H6 borazine rHN 1.050 0.996 -0.054
He2+ helium dimer cation rHeHe 1.081 1.135 0.054
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
CP Carbon monophosphide rCP 1.562 1.616 0.054
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.078 -0.053
NF2 Difluoroamino radical rNF 1.370 1.317 -0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
P2+ phosphorus dimer cation rPP 1.986 1.933 -0.053
As2 Arsenic diatomic rAsAs 2.103 2.050 -0.053
C5H12O Butane, 1-methoxy- rCO 1.448 1.396 -0.052
HPO HPO rPO 1.512 1.461 -0.051
BC boron monocarbide rBC 1.491 1.440 -0.051
LiCl lithium chloride rLiCl 2.021 2.071 0.051
C3H8O2 Propylene glycol rOH 1.000 0.949 -0.051
H2O3 Hydrogen trioxide rOO 1.428 1.378 -0.050
C5H8O Methyl cyclopropyl ketone rCH 1.126 1.076 -0.050
GaO Gallium monoxide rOGa 1.743 1.793 0.050
159 molecules.