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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 MP2/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HClO4 perchloric acid rHO 0.980 3.200 2.220
Mg2 Magnesium diatomic rMgMg 3.891 6.110 2.220
Mg2 Magnesium diatomic rMgMg 3.891 6.071 2.181
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.455 1.923
C4H8S Thiophene, tetrahydro- rCC 1.532 3.285 1.753
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.497 1.382
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.423 1.306
C3H8O2 Propylene glycol rCO 1.420 2.711 1.291
C3H8O2 Propylene glycol rCC 1.540 2.648 1.108
H2ONH3 Water Ammonia Dimer rNH 2.983 1.965 -1.018
FO2 Dioxygen monofluoride rFO 1.649 2.623 0.974
VO Vanadium monoxide rVO 1.589 0.731 -0.858
CH3CH2SH ethanethiol rCH 1.095 1.832 0.737
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
C4H8S Thiophene, tetrahydro- rCH 1.117 1.840 0.723
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.165 0.719
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.166 0.674
C3H6O 2-Propen-1-ol rOH 0.960 1.491 0.531
C3H8O2 Propylene glycol rOH 1.000 1.512 0.512
CaF Calcium monofluoride rFCa 1.967 2.477 0.510
Ar2 Argon dimer rArAr 3.758 4.232 0.474
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.087 -0.453
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.530 0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.090 -0.432
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
C4H6O2 2,3-Butanedione rCH 1.114 1.541 0.427
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
Be2 Beryllium diatomic rBeBe 2.460 2.035 -0.425
Be2 Beryllium diatomic rBeBe 2.460 2.035 -0.425
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.471 0.423
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.089 -0.407
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.007 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.051 -0.349
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.412 0.325
C4H8S Thiophene, tetrahydro- rCS 1.835 2.153 0.318
C3H3NO Oxazole rCH 1.075 1.388 0.313
CH3CH2SH ethanethiol rCC 1.528 1.832 0.304
C4H8O2 1,3-Dioxane rCH 1.095 1.398 0.303
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
C4H8O2 Ethyl acetate rCO 1.203 1.503 0.300
Li2 Lithium diatomic rLiLi 2.673 2.966 0.293
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.516 0.291
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.513 -0.283
K2 Potassium dimer rKK 3.905 4.184 0.279
HClO4 perchloric acid rOCl 1.414 1.646 0.232
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.113 -0.232
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.271 0.231
KCl Potassium Chloride rKCl 2.667 2.892 0.226
CaCl calcium monochloride rClCa 2.437 2.650 0.214
LiK Lithium Potassium rLiK 3.270 3.483 0.213
HClO4 perchloric acid rOCl 1.641 1.429 -0.212
C3H7SH 1-Propanethiol rSH 1.336 1.125 -0.211
Ne2 Neon dimer rNeNe 3.100 3.310 0.210
B2 Boron diatomic rBB 1.590 1.383 -0.207
Al2 Aluminum diatomic rAlAl 2.701 2.902 0.201
CaOH Calcium monohydroxide rOCa 1.976 2.177 0.201
ONNO NO dimer rNN 2.236 2.040 -0.196
ONNO NO dimer rNN 2.236 2.040 -0.196
KBr Potassium Bromide rKBr 2.821 3.013 0.192
ClF3 Chlorine trifluoride rFCl 1.597 1.785 0.188
ClF3 Chlorine trifluoride rFCl 1.597 1.785 0.188
KF Potassium Fluoride rKF 2.171 2.350 0.179
C4H4N2O2 Uracil rHN 0.836 1.007 0.171
CaH Calcium monohydride rHCa 2.003 2.160 0.158
CaH Calcium monohydride rHCa 2.003 2.160 0.158
NO3 Nitrogen trioxide rNO 1.238 1.394 0.157
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.668 -0.151
Si2 Silicon diatomic rSiSi 2.246 2.097 -0.149
Na2 Sodium diatomic rNaNa 3.079 3.226 0.147
C4H4N2O2 Uracil rHC 0.931 1.077 0.146
AlN Aluminum nitride rNAl 1.786 1.644 -0.143
KH Potassium hydride rHK 2.243 2.377 0.134
C4H4N2O2 Uracil rHN 0.877 1.011 0.134
C3H8O2 Propylene glycol rCH 1.095 0.964 -0.131
C4H4N2O2 Uracil rHC 0.957 1.081 0.124
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.700 -0.124
C5H8O Cyclopentanone rCH 1.095 1.214 0.119
ClFO3 Perchloryl fluoride rFCl 1.598 1.717 0.119
NaK Sodium Potassium rNaK 3.589 3.704 0.115
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.627 0.114
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.737 -0.112
B2 Boron diatomic rBB 1.590 1.478 -0.112
Al2 Aluminum diatomic rAlAl 2.701 2.591 -0.110
BC boron monocarbide rBC 1.491 1.382 -0.109
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.329 0.106
C12H8 biphenylene rCC 1.524 1.419 -0.105
Li2 Lithium diatomic rLiLi 2.673 2.773 0.100
NaLi lithium sodium rLiNa 2.889 2.988 0.099
C3H3NO Oxazole rCN 1.395 1.297 -0.098
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.323 -0.091
C6H8 Bicyclo[2.1.1]hex-2-ene rCC 1.544 1.454 -0.090
ClF3 Chlorine trifluoride rFCl 1.697 1.785 0.088
ClF3 Chlorine trifluoride rFCl 1.697 1.785 0.088
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.391 -0.081
ClNO2 Nitryl chloride rNCl 1.840 1.921 0.081
Li2 Lithium diatomic rLiLi 2.673 2.753 0.080
SiP Silicon monophosphide rSiP 2.078 1.998 -0.080
BrNO Nitrosyl bromide rNBr 2.140 2.219 0.079
Cu2 Copper dimer rCuCu 2.220 2.299 0.079
FNO3 Fluorine nitrate rNO 1.507 1.585 0.078
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.498 1.575 0.077
SiP Silicon monophosphide rSiP 2.078 2.001 -0.076
C12H8 biphenylene rCC 1.432 1.506 0.074
CHCCH2CH3 1-Butyne rCC 1.457 1.530 0.073
PS phosphorus sulfide rPS 1.900 1.828 -0.072
C4H5N (E)-2-Butenenitrile rCC 1.432 1.360 -0.072
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.333 -0.070
C4H5NO 3-Methylisoxazole rNO 1.403 1.334 -0.069
Si2 Silicon diatomic rSiSi 2.246 2.177 -0.069
B2 Boron diatomic rBB 1.590 1.521 -0.069
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.511 -0.069
B2 Boron diatomic rBB 1.590 1.521 -0.069
CHOCHCHCH3 2-Butenal rCO 1.219 1.286 0.067
GaCl3 Gallium trichloride rClGa 2.180 2.113 -0.067
C3H7SH 1-Propanethiol rCS 1.820 1.753 -0.067
C4H5NO Isoxazole, 5-methyl- rCC 1.427 1.360 -0.067
C2 Carbon diatomic rCC 1.243 1.308 0.066
C4H5NO 3-Methylisoxazole rCC 1.427 1.361 -0.066
FNO Nitrosyl fluoride rNF 1.512 1.578 0.066
HClO4 perchloric acid rOCl 1.641 1.706 0.065
ClNO Nitrosyl chloride rNCl 1.975 2.038 0.063
C3H4N2 1H-Pyrazole rNN 1.351 1.288 -0.063
C6H5F Fluorobenzene rCF 1.354 1.291 -0.063
N2O4 Dinitrogen tetroxide rNN 1.782 1.845 0.063
SeO Selenium monoxide rSeO 1.639 1.701 0.061
NS Mononitrogen monosulfide rNS 1.497 1.436 -0.061
NS Mononitrogen monosulfide rNS 1.497 1.436 -0.061
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
BeCl2 Beryllium chloride rBeCl 1.750 1.810 0.060
SO2F2 Sulfuryl fluoride rFS 1.530 1.589 0.059
Be2 Beryllium diatomic rBeBe 2.460 2.518 0.058
C4H6 1-Methylcyclopropene rCC 1.515 1.573 0.058
CN Cyano radical rCN 1.172 1.114 -0.058
SO+ sulfur monoxide cation rOS 1.424 1.482 0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
MgCl magnesium monochloride rMgCl 2.199 2.256 0.057
ClF3 Chlorine trifluoride rFCl 1.697 1.753 0.057
ClF3 Chlorine trifluoride rFCl 1.697 1.753 0.057
HCF Fluoromethylene rCH 1.138 1.082 -0.056
SOCl2 thionyl chloride rSCl 2.076 2.132 0.056
S2Cl2 Disulfur dichloride rSS 1.931 1.986 0.055
F2+ flourine diatomic cation rFF 1.322 1.377 0.055
C3H5 Allyl radical rCC 1.428 1.373 -0.055
C3H5 Allyl radical rCC 1.428 1.374 -0.054
F2SO Thionyl Fluoride rFS 1.585 1.639 0.054
ScF Scandium monofluoride rFSc 1.788 1.841 0.054
NaF sodium fluoride rNaF 1.926 1.979 0.053
Se2 Selenium diatomic rSeSe 2.166 2.219 0.053
C4H6 1-Methylcyclopropene rCH 1.070 1.017 -0.053
SSO Disulfur monoxide rSO 1.456 1.509 0.053
OClO Chlorine dioxide rClO 1.470 1.523 0.053
AsN Arsenic mononitride rNAs 1.618 1.671 0.052
SO2 Sulfur dioxide rSO 1.432 1.484 0.052
C3H4N2 1H-Imidazole rCN 1.377 1.325 -0.052
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.353 -0.052
C3H4N2 1H-Imidazole rCN 1.382 1.330 -0.052
H2SO4 Sulfuric acid rSO 1.574 1.626 0.052
CH3CHSHCH3 2-Propanethiol rCH 1.091 1.039 -0.052
C4H5NO 3-Methylisoxazole rCC 1.514 1.463 -0.051
BHCl2 Borane, dichloro- rBH 1.130 1.181 0.051
O2 Oxygen diatomic rOO 1.208 1.258 0.051
S2+ sulfur dimer cation rSS 1.825 1.876 0.051
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.510 -0.050
NaBr Sodium Bromide rNaBr 2.502 2.552 0.050
C6H12 (E)-3-methylpent-2-ene rCC 1.551 1.501 -0.050
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.080 0.050
181 molecules.