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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 CBS-Q

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.209 4.781
CH3SSCH3 Disulfide, dimethyl rCH 1.097 4.692 3.595
CH3COCH2CH3 2-Butanone rCO 1.218 4.690 3.472
CH3COCH2CH3 2-Butanone rCH 1.091 4.242 3.151
CH3COCH2CH3 2-Butanone rCH 1.096 4.242 3.146
C4H8O Furan, tetrahydro- rCH 1.115 3.896 2.781
CH3CH2CHO Propanal rCH 1.105 3.832 2.727
C5H8 Cyclobutane, methylene- rCH 1.101 3.800 2.699
CH3ONO Methyl nitrite rNO 1.398 3.628 2.230
C4H6S Thiophene, 2,5-dihydro- rCH 1.085 3.139 2.054
CH3COCH2CH3 2-Butanone rCH 1.093 3.139 2.046
CH3COCH2CH3 2-Butanone rCH 1.093 3.078 1.985
C5H6 1,3-Cyclopentadiene rCC 1.340 3.313 1.973
CH3CHCHCH3 2-Butene, (Z)- rCC 1.346 3.193 1.847
CH3CH2CHO Propanal rCH 1.115 2.808 1.693
CH3CH2NH2 Ethylamine rNH 1.052 2.692 1.640
CH3CHCHCH3 2-Butene, (E)- rCC 1.508 3.034 1.526
CH3COCH2CH3 2-Butanone rCH 1.095 2.610 1.515
C4H8O Furan, tetrahydro- rCC 1.536 3.042 1.506
C12H8 biphenylene rCC 1.370 2.863 1.493
C5H8 Cyclobutane, methylene- rCC 1.331 2.802 1.471
CH3CH2CHO Propanal rCH 1.096 2.510 1.414
CH3CH2CHO Propanal rCH 1.103 2.510 1.407
CH3CH2NH2 Ethylamine rCH 1.107 2.475 1.368
Mg2 Magnesium diatomic rMgMg 3.891 2.524 -1.366
Mg2 Magnesium diatomic rMgMg 3.891 2.524 -1.366
C3H4 cyclopropene rCH 1.088 2.454 1.366
FO2 Dioxygen monofluoride rFO 1.649 2.896 1.247
C3H4 cyclopropene rCH 1.072 2.247 1.175
CH3ONO Methyl nitrite rCH 1.102 2.274 1.172
C4H6S Thiophene, 2,5-dihydro- rCC 1.518 2.664 1.146
C12H8 biphenylene rCC 1.372 2.426 1.054
C5H8 Cyclopentene rCH 1.085 2.132 1.047
CH3CHCHCH3 2-Butene, (Z)- rCC 1.506 2.549 1.043
CH3SSCH3 Disulfide, dimethyl rSS 2.038 1.083 -0.955
C5H8 Bicyclo[2.1.0]pentane rCC 1.565 2.480 0.915
C5H8 Cyclopentene rCC 1.518 2.354 0.836
C4H6S Thiophene, 2,5-dihydro- rCC 1.340 2.159 0.819
C4H6S Thiophene, 2,5-dihydro- rCH 1.095 1.831 0.736
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 2.291 0.731
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.086 -0.724
C5H8 Cyclobutane, methylene- rCC 1.557 2.234 0.677
Be2 Beryllium diatomic rBeBe 2.460 1.783 -0.677
C5H8 Bicyclo[2.1.0]pentane rCC 1.536 2.170 0.634
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 2.427 0.611
CH3ONO Methyl nitrite rNO 1.182 1.774 0.592
C5H8 Cyclobutane, methylene- rCC 1.524 1.087 -0.437
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
C4H6O2 2,3-Butanedione rCH 1.114 1.541 0.427
CH3COCH2CH3 2-Butanone rCC 1.507 1.084 -0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.531 0.418
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH3CH2NH2 Ethylamine rCN 1.475 1.088 -0.387
C5H6 1,3-Cyclopentadiene rCC 1.460 1.077 -0.383
C4H8O Furan, tetrahydro- rCO 1.428 1.762 0.334
Al2 Aluminum diatomic rAlAl 2.701 2.991 0.290
CH3ONO Methyl nitrite rCO 1.437 1.148 -0.289
C4H8O2 1,3-Dioxane rCH 1.095 1.384 0.289
N2O3 Dinitrogen trioxide rNN 1.864 1.593 -0.271
CH3CHCHCH3 2-Butene, (E)- rCC 1.347 1.083 -0.264
CH3COCH2CH3 2-Butanone rCC 1.512 1.774 0.262
K2 Potassium dimer rKK 3.905 4.163 0.258
CH3ONO Methyl nitrite rCH 1.090 1.336 0.246
B2 Boron diatomic rBB 1.590 1.345 -0.245
CH3CH2CHO Propanal rCC 1.509 1.753 0.244
CH3CH2CHO Propanal rCC 1.523 1.762 0.239
CH3CH2NH2 Ethylamine rCC 1.531 1.768 0.237
CH3COCH2CH3 2-Butanone rCC 1.531 1.753 0.222
Be2 Beryllium diatomic rBeBe 2.460 2.241 -0.219
C5H6 1,3-Cyclopentadiene rCC 1.540 1.330 -0.210
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530 1.330 -0.200
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
Be2 Beryllium diatomic rBeBe 2.460 2.654 0.194
C5H8 Cyclopentene rCC 1.350 1.512 0.162
Al2 Aluminum diatomic rAlAl 2.701 2.539 -0.162
CH3CH2O Ethoxy radical rCC 1.521 1.385 -0.136
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
FNO Nitrosyl fluoride rNF 1.512 1.378 -0.134
CH3CH2CHO Propanal rCO 1.210 1.086 -0.124
HNO2 Nitrous acid rNO 1.442 1.322 -0.120
FNO3 Fluorine nitrate rNO 1.507 1.388 -0.119
C12H8 biphenylene rCC 1.524 1.412 -0.112
B2 Boron diatomic rBB 1.590 1.480 -0.110
NaLi lithium sodium rLiNa 2.889 2.999 0.110
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
CaH Calcium monohydride rHCa 2.003 2.112 0.109
CaH Calcium monohydride rHCa 2.003 2.112 0.109
Ne2 Neon dimer rNeNe 3.100 2.996 -0.104
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.103
Li2 Lithium diatomic rLiLi 2.673 2.767 0.094
F3NO Nitrogen trifluoride oxide rNF 1.431 1.343 -0.088
BN boron nitride rBN 1.325 1.238 -0.087
BN boron nitride rBN 1.325 1.238 -0.087
C2H2O4 Oxalic Acid rCC 1.544 1.457 -0.087
AlO Aluminum monoxide rAlO 1.618 1.704 0.086
H2O2 Hydrogen peroxide rOO 1.475 1.389 -0.086
AsN Arsenic mononitride rNAs 1.618 1.533 -0.086
O3 Ozone rOO 1.278 1.194 -0.084
B2 Boron diatomic rBB 1.590 1.510 -0.080
SO2Cl2 Sulfuryl chloride rSCl 2.076 1.998 -0.078
LiO lithium oxide rLiO 1.688 1.611 -0.077
CH2O2 Dioxirane rOO 1.516 1.439 -0.077
As2 Arsenic diatomic rAsAs 2.103 2.027 -0.075
B2 Boron diatomic rBB 1.590 1.665 0.075
C12H8 biphenylene rCC 1.432 1.507 0.075
HNO3 Nitric acid rNO 1.406 1.332 -0.074
BO2 Boron dioxide rBO 1.265 1.191 -0.074
HOF Hypofluorous acid rFO 1.442 1.368 -0.074
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.326 -0.074
ClNO2 Nitryl chloride rNCl 1.840 1.767 -0.073
CH3NO3 Methyl nitrate rNO 1.402 1.329 -0.073
GaCl3 Gallium trichloride rClGa 2.180 2.108 -0.072
F2 Fluorine diatomic rFF 1.412 1.342 -0.070
FNO3 Fluorine nitrate rFO 1.409 1.342 -0.067
F2O Difluorine monoxide rFO 1.405 1.340 -0.065
CO Carbon monoxide rCO 1.128 1.192 0.063
NF2 Difluoroamino radical rNF 1.370 1.307 -0.063
BC boron monocarbide rBC 1.491 1.428 -0.063
GaO Gallium monoxide rOGa 1.743 1.806 0.063
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.359 -0.062
HCF Fluoromethylene rCH 1.138 1.077 -0.061
NaK Sodium Potassium rNaK 3.589 3.650 0.061
PS phosphorus sulfide rPS 1.900 1.960 0.060
NS Mononitrogen monosulfide rNS 1.497 1.556 0.059
HNO Nitrosyl hydride rNH 1.090 1.031 -0.059
BeCl2 Beryllium chloride rBeCl 1.750 1.809 0.059
BrO Bromine monoxide rOBr 1.718 1.775 0.058
N2F2 (Z)-Difluorodiazene rNF 1.384 1.327 -0.057
Ne2+ Neon dimer cation rNeNe 1.765 1.708 -0.057
AlN Aluminum nitride rNAl 1.786 1.730 -0.056
NH2OH hydroxylamine rNO 1.453 1.397 -0.056
B3N3H6 borazine rHN 1.050 0.994 -0.056
C3H8O2 Propylene glycol rOH 1.000 0.945 -0.055
H2O3 Hydrogen trioxide rOO 1.428 1.373 -0.055
O2+ diatomic oxygen cation rOO 1.116 1.061 -0.055
O2+ diatomic oxygen cation rOO 1.116 1.061 -0.055
C2 Carbon diatomic rCC 1.243 1.296 0.054
CP Carbon monophosphide rCP 1.562 1.616 0.053
HPO HPO rPO 1.512 1.459 -0.053
P2+ phosphorus dimer cation rPP 1.986 1.933 -0.053
O2 Oxygen diatomic rOO 1.208 1.155 -0.053
C3H8O2 1,3-Propanediol rCH 1.140 1.088 -0.052
B2 Boron diatomic rBB 1.590 1.641 0.051
B2 Boron diatomic rBB 1.590 1.641 0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
O2 Oxygen diatomic rOO 1.208 1.157 -0.051
LiCl lithium chloride rLiCl 2.021 2.071 0.051
BHCl2 Borane, dichloro- rBH 1.130 1.181 0.051
148 molecules.