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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 MP2/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.322 -107.178
Be2 Beryllium diatomic rBeBe 2.460 3.929 1.469
Mg2 Magnesium diatomic rMgMg 3.891 2.567 -1.324
Mg2 Magnesium diatomic rMgMg 3.891 2.567 -1.324
CH3CH2SH ethanethiol rCH 1.095 1.822 0.727
CH3CH2SH ethanethiol rCH 1.095 1.820 0.725
Be2 Beryllium diatomic rBeBe 2.460 1.792 -0.668
C3H6O 2-Propen-1-ol rOH 0.960 1.494 0.534
Ne2 Neon dimer rNeNe 3.100 2.593 -0.507
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.087 -0.453
Be2 Beryllium diatomic rBeBe 2.460 2.017 -0.443
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.531 0.440
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.089 -0.433
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.089 1.520 0.431
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CH2SH ethanethiol rCH 1.092 1.520 0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
C4H6O2 2,3-Butanedione rCH 1.114 1.535 0.421
Ar2 Argon dimer rArAr 3.758 4.178 0.420
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.525 0.412
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.522 0.409
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.089 -0.407
NH3NH3 Ammonia Dimer rCC 1.394 1.001 -0.393
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
GaP Gallium monophosphide rPGa 2.450 2.066 -0.384
GaP Gallium monophosphide rPGa 2.450 2.066 -0.384
GaP Gallium monophosphide rPGa 2.450 2.066 -0.384
GaP Gallium monophosphide rPGa 2.450 2.066 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.006 -0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
AlP Aluminum monophosphide rAlP 2.400 2.053 -0.347
AlP Aluminum monophosphide rAlP 2.400 2.053 -0.347
AlP Aluminum monophosphide rAlP 2.400 2.053 -0.347
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.415 0.328
C3H3NO Oxazole rCH 1.075 1.389 0.314
C4H8O2 1,3-Dioxane rCH 1.095 1.409 0.314
C4H8O2 Ethyl acetate rCO 1.203 1.504 0.301
CH3CH2SH ethanethiol rCS 1.820 1.520 -0.300
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCC 1.528 1.822 0.294
CH3CH2SH ethanethiol rCC 1.528 1.820 0.292
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.515 0.290
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.516 -0.280
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.517 -0.279
FO2 Dioxygen monofluoride rFO 1.649 1.383 -0.266
Al2 Aluminum diatomic rAlAl 2.701 2.966 0.265
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.265 0.225
Al2 Aluminum diatomic rAlAl 2.701 2.479 -0.222
Al2 Aluminum diatomic rAlAl 2.701 2.479 -0.222
AlP Aluminum monophosphide rAlP 2.260 2.053 -0.207
AlP Aluminum monophosphide rAlP 2.260 2.053 -0.207
AlP Aluminum monophosphide rAlP 2.260 2.053 -0.207
B2 Boron diatomic rBB 1.590 1.389 -0.201
AlP Aluminum monophosphide rAlP 2.400 2.201 -0.199
AlP Aluminum monophosphide rAlP 2.400 2.201 -0.199
AlP Aluminum monophosphide rAlP 2.400 2.201 -0.199
Cu2 Copper dimer rCuCu 2.220 2.029 -0.191
GaP Gallium monophosphide rPGa 2.250 2.066 -0.184
GaP Gallium monophosphide rPGa 2.250 2.066 -0.184
GaP Gallium monophosphide rPGa 2.250 2.066 -0.184
GaP Gallium monophosphide rPGa 2.250 2.066 -0.184
GaP Gallium monophosphide rPGa 2.240 2.066 -0.174
GaP Gallium monophosphide rPGa 2.240 2.066 -0.174
GaP Gallium monophosphide rPGa 2.240 2.066 -0.174
GaP Gallium monophosphide rPGa 2.240 2.066 -0.174
Si2 Silicon diatomic rSiSi 2.246 2.073 -0.173
AlP Aluminum monophosphide rAlP 2.220 2.053 -0.167
AlP Aluminum monophosphide rAlP 2.220 2.053 -0.167
AlP Aluminum monophosphide rAlP 2.220 2.053 -0.167
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
K2 Potassium dimer rKK 3.905 4.066 0.161
ClF3 Chlorine trifluoride rFCl 1.597 1.756 0.159
ClF3 Chlorine trifluoride rFCl 1.597 1.756 0.159
NO3 Nitrogen trioxide rNO 1.238 1.391 0.153
FO Oxygen monofluoride rFO 1.354 1.506 0.152
FO Oxygen monofluoride rFO 1.354 1.506 0.152
AlN Aluminum nitride rNAl 1.786 1.641 -0.146
CH3CH2O Ethoxy radical rCC 1.521 1.391 -0.130
CaCl calcium monochloride rClCa 2.437 2.566 0.129
C5H8O Cyclopentanone rCH 1.095 1.222 0.127
LiK Lithium Potassium rLiK 3.270 3.393 0.123
CuO Copper Monoxide rCuO 1.724 1.610 -0.114
BC boron monocarbide rBC 1.491 1.382 -0.109
Li2 Lithium diatomic rLiLi 2.673 2.782 0.109
Li2 Lithium diatomic rLiLi 2.673 2.782 0.109
CaH Calcium monohydride rHCa 2.003 2.112 0.109
CaH Calcium monohydride rHCa 2.003 2.112 0.109
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
C12H8 biphenylene rCC 1.524 1.421 -0.103
C12H8 biphenylene rCC 1.524 1.421 -0.103
CuF Copper monofluoride rCuF 1.745 1.646 -0.099
CaOH Calcium monohydroxide rOCa 1.976 2.074 0.098
C3H3NO Oxazole rCN 1.395 1.302 -0.093
Na2 Sodium diatomic rNaNa 3.079 3.169 0.091
VO Vanadium monoxide rVO 1.589 1.500 -0.090
NaLi lithium sodium rLiNa 2.889 2.978 0.089
F2+ flourine diatomic cation rFF 1.322 1.411 0.089
ClFO3 Perchloryl fluoride rFCl 1.598 1.684 0.086
SiP Silicon monophosphide rSiP 2.078 1.994 -0.084
CuH Copper monohydride rHCu 1.463 1.379 -0.084
CuH Copper monohydride rHCu 1.463 1.379 -0.084
SiP Silicon monophosphide rSiP 2.078 1.996 -0.082
C2 Carbon diatomic rCC 1.243 1.323 0.080
C2 Carbon diatomic rCC 1.243 1.323 0.080
PS phosphorus sulfide rPS 1.900 1.821 -0.079
PS phosphorus sulfide rPS 1.900 1.821 -0.079
CaF Calcium monofluoride rFCa 1.967 2.044 0.077
SeO Selenium monoxide rSeO 1.639 1.715 0.076
Si2 Silicon diatomic rSiSi 2.246 2.171 -0.075
C12H8 biphenylene rCC 1.432 1.507 0.075
C12H8 biphenylene rCC 1.432 1.507 0.075
KCl Potassium Chloride rKCl 2.667 2.741 0.074
N2O3 Dinitrogen trioxide rNN 1.864 1.938 0.074
CHCCH2CH3 1-Butyne rCC 1.457 1.531 0.074
SO Sulfur monoxide rSO 1.481 1.553 0.072
SO Sulfur monoxide rSO 1.481 1.553 0.072
O2+ diatomic oxygen cation rOO 1.116 1.188 0.072
O2+ diatomic oxygen cation rOO 1.116 1.188 0.072
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.674 0.071
BrNO Nitrosyl bromide rNBr 2.140 2.210 0.070
ClNO2 Nitryl chloride rNCl 1.840 1.909 0.069
LiO lithium oxide rLiO 1.688 1.619 -0.069
LiO lithium oxide rLiO 1.688 1.619 -0.069
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.331 -0.069
AsN Arsenic mononitride rNAs 1.618 1.686 0.067
O2 Oxygen diatomic rOO 1.208 1.275 0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
CuCl Copper monochloride rCuCl 2.051 1.985 -0.066
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
NS Mononitrogen monosulfide rNS 1.497 1.436 -0.061
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.060
AlP Aluminum monophosphide rAlP 2.260 2.201 -0.059
AlP Aluminum monophosphide rAlP 2.260 2.201 -0.059
AlP Aluminum monophosphide rAlP 2.260 2.201 -0.059
SF Monosulfur monofluoride rSF 1.599 1.658 0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
ClNO Nitrosyl chloride rNCl 1.975 2.033 0.058
SO+ sulfur monoxide cation rOS 1.424 1.482 0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
HCF Fluoromethylene rCH 1.138 1.082 -0.056
SO2F2 Sulfuryl fluoride rFS 1.530 1.585 0.055
Se2 Selenium diatomic rSeSe 2.166 2.220 0.054
KH Potassium hydride rHK 2.243 2.296 0.054
C5H10 2-Pentene, (E)- rCC 1.576 1.523 -0.053
SO Sulfur monoxide rOS 1.500 1.553 0.053
SO Sulfur monoxide rOS 1.500 1.553 0.053
HClO4 perchloric acid rOCl 1.641 1.693 0.052
Li2O dilithium oxide rLiO 1.606 1.658 0.052
BH Boron monohydride rBH 1.232 1.181 -0.052
BrF5 bromine pentafluoride rFBr 1.689 1.740 0.051
C3H5 Allyl radical rCC 1.428 1.377 -0.051
C3H5 Allyl radical rCC 1.428 1.377 -0.051
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.590 0.051
FO2 Dioxygen monofluoride rOO 1.200 1.251 0.051
GaCl3 Gallium trichloride rClGa 2.180 2.130 -0.051
C4N2 2-Butynedinitrile rCN 1.140 1.190 0.050
167 molecules.