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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
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
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
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
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
CH3CH2SH ethanethiol rCH 1.095 1.828 0.733
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
C3H6O 2-Propen-1-ol rOH 0.960 1.501 0.541
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.085 -0.455
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.536 0.445
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
C5H8 Cyclobutane, methylene- rCC 1.524 1.087 -0.437
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.087 -0.435
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
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
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.084 -0.412
NH3NH3 Ammonia Dimer rCC 1.394 0.996 -0.398
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.504 0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.001 -0.393
NH3NH3 Ammonia Dimer rCC 1.389 0.997 -0.392
NH3NH3 Ammonia Dimer rCC 1.389 1.002 -0.387
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
GaP Gallium monophosphide rPGa 2.450 2.134 -0.316
GaP Gallium monophosphide rPGa 2.450 2.134 -0.316
GaP Gallium monophosphide rPGa 2.450 2.134 -0.316
GaP Gallium monophosphide rPGa 2.450 2.134 -0.316
C3H3NO Oxazole rCH 1.075 1.384 0.309
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.390 0.303
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
CH3CH2SH ethanethiol rCC 1.528 1.828 0.300
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
AlP Aluminum monophosphide rAlP 2.400 2.108 -0.292
AlP Aluminum monophosphide rAlP 2.400 2.108 -0.292
AlP Aluminum monophosphide rAlP 2.400 2.108 -0.292
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
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.512 0.287
C4H8O2 Ethyl acetate rCO 1.203 1.487 0.284
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.523 -0.273
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
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.289 0.249
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
CH3SH Methanethiol rCS 1.818 1.622 -0.196
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
Be2 Beryllium diatomic rBeBe 2.460 2.654 0.194
GaP Gallium monophosphide rPGa 2.110 2.282 0.172
GaP Gallium monophosphide rPGa 2.110 2.282 0.172
GaP Gallium monophosphide rPGa 2.110 2.282 0.172
GaP Gallium monophosphide rPGa 2.110 2.282 0.172
GaP Gallium monophosphide rPGa 2.450 2.282 -0.168
GaP Gallium monophosphide rPGa 2.450 2.282 -0.168
GaP Gallium monophosphide rPGa 2.450 2.282 -0.168
GaP Gallium monophosphide rPGa 2.450 2.282 -0.168
C5H8 Cyclopentene rCC 1.350 1.512 0.162
Al2 Aluminum diatomic rAlAl 2.701 2.539 -0.162
Al2 Aluminum diatomic rAlAl 2.701 2.539 -0.162
LiK Lithium Potassium rLiK 3.270 3.428 0.158
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
AlP Aluminum monophosphide rAlP 2.260 2.108 -0.152
AlP Aluminum monophosphide rAlP 2.260 2.108 -0.152
AlP Aluminum monophosphide rAlP 2.260 2.108 -0.152
AlP Aluminum monophosphide rAlP 2.400 2.254 -0.146
AlP Aluminum monophosphide rAlP 2.400 2.254 -0.146
AlP Aluminum monophosphide rAlP 2.400 2.254 -0.146
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
C3H3NO Oxazole rCN 1.395 1.265 -0.131
FNO2 Nitryl fluoride rNF 1.467 1.337 -0.130
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
GaP Gallium monophosphide rPGa 2.250 2.134 -0.116
GaP Gallium monophosphide rPGa 2.250 2.134 -0.116
GaP Gallium monophosphide rPGa 2.250 2.134 -0.116
GaP Gallium monophosphide rPGa 2.250 2.134 -0.116
AlP Aluminum monophosphide rAlP 2.220 2.108 -0.112
AlP Aluminum monophosphide rAlP 2.220 2.108 -0.112
AlP Aluminum monophosphide rAlP 2.220 2.108 -0.112
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
SiP Silicon monophosphide rSiP 2.078 1.968 -0.110
CaH Calcium monohydride rHCa 2.003 2.112 0.109
CaH Calcium monohydride rHCa 2.003 2.112 0.109
F2+ flourine diatomic cation rFF 1.322 1.216 -0.106
GaP Gallium monophosphide rPGa 2.240 2.134 -0.106
GaP Gallium monophosphide rPGa 2.240 2.134 -0.106
GaP Gallium monophosphide rPGa 2.240 2.134 -0.106
GaP Gallium monophosphide rPGa 2.240 2.134 -0.106
C12H8 biphenylene rCC 1.524 1.420 -0.104
Ne2 Neon dimer rNeNe 3.100 2.996 -0.104
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.103
ClF3 Chlorine trifluoride rFCl 1.597 1.697 0.100
ClF3 Chlorine trifluoride rFCl 1.597 1.697 0.100
SiC silicon monocarbide rCSi 1.722 1.625 -0.097
SiC silicon monocarbide rCSi 1.722 1.625 -0.097
Li2 Lithium diatomic rLiLi 2.673 2.767 0.094
C5H8O Cyclopentanone rCH 1.095 1.185 0.090
SiP Silicon monophosphide rSiP 2.078 2.166 0.088
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
AlO Aluminum monoxide rAlO 1.618 1.704 0.086
H2O2 Hydrogen peroxide rOO 1.475 1.389 -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
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.325 -0.082
B2 Boron diatomic rBB 1.590 1.510 -0.080
TiH Titanium monohydride rHTi 1.785 1.864 0.080
SO2Cl2 Sulfuryl chloride rSCl 2.076 1.998 -0.078
CHCCH2CH3 1-Butyne rCC 1.457 1.535 0.078
LiO lithium oxide rLiO 1.688 1.611 -0.077
LiO lithium oxide rLiO 1.688 1.611 -0.077
H2S2 Disulfane rSH 1.342 1.419 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
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
C12H8 biphenylene rCC 1.432 1.503 0.071
TiCl Titanium Monochloride rClTi 2.265 2.335 0.071
F2 Fluorine diatomic rFF 1.412 1.342 -0.070
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
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
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.359 -0.062
O2- oxygen diatomic anion rOO 1.350 1.289 -0.061
HCF Fluoromethylene rCH 1.138 1.077 -0.061
NaK Sodium Potassium rNaK 3.589 3.650 0.061
O2- oxygen diatomic anion rOO 1.350 1.289 -0.061
PS phosphorus sulfide rPS 1.900 1.960 0.060
PS phosphorus sulfide rPS 1.900 1.960 0.060
NS Mononitrogen monosulfide rNS 1.497 1.556 0.059
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
CH3SH Methanethiol rCH 1.104 1.049 -0.055
VO Vanadium monoxide rVO 1.589 1.644 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
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
BrNO Nitrosyl bromide rNBr 2.140 2.087 -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
Ar2 Argon dimer rArAr 3.758 3.809 0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
O2 Oxygen diatomic rOO 1.208 1.157 -0.051
O2 Oxygen diatomic rOO 1.208 1.157 -0.051
LiCl lithium chloride rLiCl 2.021 2.071 0.051
LiCl lithium chloride rLiCl 2.021 2.071 0.051
BHCl2 Borane, dichloro- rBH 1.130 1.181 0.051
243 molecules.