return to home page Computational Chemistry Comparison and Benchmark DataBase Release 17b (September 2015) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated; Geometry; Bad Calculations; Bad Calculated Bond Lengths OR Resources; Bad Calculations; Geometry; Bad Calculated Bond Lengths

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=FULL/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 3.902 1.442
VO Vanadium monoxide rVO 1.589 0.724 -0.866
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
CH3CH2SH ethanethiol rCH 1.095 1.818 0.723
Be2 Beryllium diatomic rBeBe 2.460 1.787 -0.673
C3H6O 2-Propen-1-ol rOH 0.960 1.492 0.532
Ne2 Neon dimer rNeNe 3.100 2.589 -0.511
Mg2 Magnesium diatomic rMgMg 3.891 4.390 0.500
Mg2 Magnesium diatomic rMgMg 3.891 4.390 0.500
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.086 -0.454
Be2 Beryllium diatomic rBeBe 2.460 2.013 -0.447
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.529 0.438
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.088 -0.434
CH3CH2SH ethanethiol rCH 1.089 1.519 0.430
CH3CH2SH ethanethiol rCH 1.089 1.518 0.429
CH3CH2SH ethanethiol rCH 1.092 1.519 0.427
CH3CH2SH ethanethiol rCH 1.092 1.518 0.426
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.515 0.423
C4H6O2 2,3-Butanedione rCH 1.114 1.533 0.419
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.523 0.410
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.521 0.408
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.088 -0.408
NH3NH3 Ammonia Dimer rCC 1.394 1.000 -0.394
Ar2 Argon dimer rArAr 3.758 4.146 0.388
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.496 0.385
NH3NH3 Ammonia Dimer rCC 1.389 1.005 -0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.413 0.326
C3H3NO Oxazole rCH 1.075 1.388 0.313
C4H8O2 1,3-Dioxane rCH 1.095 1.407 0.312
CH3CH2SH ethanethiol rCS 1.820 1.518 -0.302
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
C4H8O2 Ethyl acetate rCO 1.203 1.503 0.300
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
CH3CH2SH ethanethiol rCC 1.528 1.818 0.290
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.513 0.288
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.514 -0.282
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.516 -0.280
FO2 Dioxygen monofluoride rFO 1.649 1.383 -0.266
Al2 Aluminum diatomic rAlAl 2.701 2.960 0.259
Al2 Aluminum diatomic rAlAl 2.701 2.469 -0.232
Al2 Aluminum diatomic rAlAl 2.701 2.469 -0.232
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.260 0.220
B2 Boron diatomic rBB 1.590 1.386 -0.204
Cu2 Copper dimer rCuCu 2.220 2.017 -0.203
Si2 Silicon diatomic rSiSi 2.246 2.068 -0.178
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.075 -0.165
K2 Potassium dimer rKK 3.905 4.066 0.161
ClF3 Chlorine trifluoride rFCl 1.597 1.754 0.157
ClF3 Chlorine trifluoride rFCl 1.597 1.754 0.157
FO Oxygen monofluoride rFO 1.354 1.506 0.152
NO3 Nitrogen trioxide rNO 1.238 1.389 0.152
AlN Aluminum nitride rNAl 1.786 1.640 -0.146
CH3CH2O Ethoxy radical rCC 1.521 1.390 -0.131
CaCl calcium monochloride rClCa 2.437 2.566 0.129
CuO Copper Monoxide rCuO 1.724 1.599 -0.126
C5H8O Cyclopentanone rCH 1.095 1.220 0.125
LiK Lithium Potassium rLiK 3.270 3.390 0.120
BC boron monocarbide rBC 1.491 1.381 -0.110
CaH Calcium monohydride rHCa 2.003 2.112 0.109
CaH Calcium monohydride rHCa 2.003 2.112 0.109
CuF Copper monofluoride rCuF 1.745 1.638 -0.107
C12H8 biphenylene rCC 1.524 1.420 -0.104
Li2 Lithium diatomic rLiLi 2.673 2.773 0.100
Li2 Lithium diatomic rLiLi 2.673 2.773 0.100
CaOH Calcium monohydroxide rOCa 1.976 2.074 0.098
C3H3NO Oxazole rCN 1.395 1.301 -0.094
CuH Copper monohydride rHCu 1.463 1.369 -0.094
CuH Copper monohydride rHCu 1.463 1.369 -0.094
F2+ flourine diatomic cation rFF 1.322 1.410 0.088
SiP Silicon monophosphide rSiP 2.078 1.993 -0.085
ClFO3 Perchloryl fluoride rFCl 1.598 1.680 0.082
PS phosphorus sulfide rPS 1.900 1.820 -0.080
PS phosphorus sulfide rPS 1.900 1.820 -0.080
Si2 Silicon diatomic rSiSi 2.246 2.166 -0.080
NaLi lithium sodium rLiNa 2.889 2.968 0.079
C2 Carbon diatomic rCC 1.243 1.321 0.079
C2 Carbon diatomic rCC 1.243 1.321 0.079
CaF Calcium monofluoride rFCa 1.967 2.044 0.077
LiO lithium oxide rLiO 1.688 1.613 -0.075
LiO lithium oxide rLiO 1.688 1.613 -0.075
KCl Potassium Chloride rKCl 2.667 2.741 0.074
Na2 Sodium diatomic rNaNa 3.079 3.152 0.073
C12H8 biphenylene rCC 1.432 1.505 0.073
SeO Selenium monoxide rSeO 1.639 1.712 0.073
CHCCH2CH3 1-Butyne rCC 1.457 1.529 0.072
N2O3 Dinitrogen trioxide rNN 1.864 1.936 0.072
O2+ diatomic oxygen cation rOO 1.116 1.187 0.071
O2+ diatomic oxygen cation rOO 1.116 1.187 0.071
SO Sulfur monoxide rSO 1.481 1.551 0.070
SO Sulfur monoxide rSO 1.481 1.551 0.070
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.330 -0.070
B2 Boron diatomic rBB 1.590 1.521 -0.069
B2 Boron diatomic rBB 1.590 1.521 -0.069
CuCl Copper monochloride rCuCl 2.051 1.983 -0.069
O2 Oxygen diatomic rOO 1.208 1.274 0.066
ClNO2 Nitryl chloride rNCl 1.840 1.905 0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
BrNO Nitrosyl bromide rNBr 2.140 2.204 0.064
NS Mononitrogen monosulfide rNS 1.497 1.435 -0.063
AsN Arsenic mononitride rNAs 1.618 1.680 0.062
GaCl3 Gallium trichloride rClGa 2.180 2.118 -0.062
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.492 -0.058
ClF3 Chlorine trifluoride rFCl 1.697 1.754 0.057
ClF3 Chlorine trifluoride rFCl 1.697 1.754 0.057
HCF Fluoromethylene rCH 1.138 1.081 -0.057
ClNO Nitrosyl chloride rNCl 1.975 2.032 0.057
SF Monosulfur monofluoride rSF 1.599 1.656 0.057
SO+ sulfur monoxide cation rOS 1.424 1.481 0.057
C5H10 2-Pentene, (E)- rCC 1.576 1.521 -0.055
KH Potassium hydride rHK 2.243 2.296 0.054
SiP Silicon monophosphide rSiP 2.078 2.131 0.053
BH Boron monohydride rBH 1.232 1.180 -0.052
C3H5 Allyl radical rCC 1.428 1.376 -0.052
C3H5 Allyl radical rCC 1.428 1.376 -0.052
SO2F2 Sulfuryl fluoride rFS 1.530 1.581 0.051
SO Sulfur monoxide rOS 1.500 1.551 0.051
SO Sulfur monoxide rOS 1.500 1.551 0.051
C3H8O2 1,3-Propanediol rCH 1.140 1.090 -0.050
121 molecules.