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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
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
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
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
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
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
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
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
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
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
C5H8 Cyclopentene rCC 1.350 1.512 0.162
Al2 Aluminum diatomic rAlAl 2.701 2.539 -0.162
Na2+ sodium dimer cation rNaNa 3.540 3.680 0.140
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
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
Ne2 Neon dimer rNeNe 3.100 2.996 -0.104
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.103
CO Carbon monoxide rCO 1.206 1.110 -0.096
CO Carbon monoxide rCO 1.206 1.110 -0.096
F3NO Nitrogen trifluoride oxide rNF 1.431 1.343 -0.088
BN boron nitride rBN 1.325 1.238 -0.087
AlO Aluminum monoxide rAlO 1.618 1.704 0.086
H2O2 Hydrogen peroxide rOO 1.475 1.389 -0.086
O3 Ozone rOO 1.278 1.194 -0.084
ClF+ clorine monofluoride cation rFCl 1.448 1.531 0.082
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
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
F2O Difluorine monoxide rFO 1.412 1.340 -0.072
F2 Fluorine diatomic rFF 1.412 1.342 -0.070
FNO3 Fluorine nitrate rFO 1.409 1.342 -0.067
NF2 Difluoroamino radical rNF 1.370 1.307 -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
BrO Bromine monoxide rOBr 1.718 1.775 0.058
N2F2 (Z)-Difluorodiazene rNF 1.384 1.327 -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
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
C3H8O2 1,3-Propanediol rCH 1.140 1.088 -0.052
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
121 molecules.