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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 CCD/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 5.042 2.582
Mg2 Magnesium diatomic rMgMg 3.891 5.142 1.251
Mg2 Magnesium diatomic rMgMg 3.891 5.142 1.251
VO Vanadium monoxide rVO 1.589 0.735 -0.855
CH3CH2SH ethanethiol rCH 1.095 1.823 0.728
Ar2 Argon dimer rArAr 3.758 4.436 0.678
Be2 Beryllium diatomic rBeBe 2.460 1.795 -0.665
C3H6O 2-Propen-1-ol rOH 0.960 1.501 0.541
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.092 -0.448
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.536 0.445
Be2 Beryllium diatomic rBeBe 2.460 2.022 -0.438
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
C4H6O2 2,3-Butanedione rCH 1.114 1.547 0.433
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.095 -0.427
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.532 0.419
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.094 -0.402
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.505 0.394
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.407 0.320
C3H3NO Oxazole rCH 1.075 1.394 0.318
C4H8O2 Ethyl acetate rCO 1.203 1.509 0.306
C4H8O2 1,3-Dioxane rCH 1.095 1.400 0.305
CH3CH2SH ethanethiol rCC 1.528 1.823 0.295
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.520 0.295
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
Al2 Aluminum diatomic rAlAl 2.701 2.976 0.275
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.523 -0.273
Ne2 Neon dimer rNeNe 3.100 2.837 -0.263
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.258 0.218
Al2 Aluminum diatomic rAlAl 2.701 2.483 -0.218
Al2 Aluminum diatomic rAlAl 2.701 2.483 -0.218
B2 Boron diatomic rBB 1.590 1.399 -0.191
Si2 Silicon diatomic rSiSi 2.246 2.068 -0.178
ClF3 Chlorine trifluoride rFCl 1.597 1.765 0.169
ClF3 Chlorine trifluoride rFCl 1.597 1.765 0.169
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.071 -0.169
N2O3 Dinitrogen trioxide rNN 1.864 1.724 -0.140
CH3CH2O Ethoxy radical rCC 1.521 1.386 -0.135
NO3 Nitrogen trioxide rNO 1.238 1.369 0.131
ZnS Zinc sulfide rSZn 2.046 2.171 0.125
C5H8O Cyclopentanone rCH 1.095 1.203 0.108
AlN Aluminum nitride rNAl 1.786 1.680 -0.107
C3H3NO Oxazole rCN 1.395 1.290 -0.105
LiO lithium oxide rLiO 1.688 1.588 -0.100
LiO lithium oxide rLiO 1.688 1.588 -0.100
C12H8 biphenylene rCC 1.524 1.426 -0.098
SiP Silicon monophosphide rSiP 2.078 1.980 -0.098
BC boron monocarbide rBC 1.491 1.396 -0.095
Si2 Silicon diatomic rSiSi 2.246 2.159 -0.087
C12H8 biphenylene rCC 1.432 1.516 0.084
Na2 Sodium diatomic rNaNa 3.079 3.159 0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.536 0.079
C2 Carbon diatomic rCC 1.243 1.316 0.074
C2 Carbon diatomic rCC 1.243 1.316 0.074
S2Cl2 Disulfur dichloride rSS 1.931 2.003 0.072
SiP Silicon monophosphide rSiP 2.078 2.007 -0.070
GaAs Gallium arsenide rGaAs 2.530 2.600 0.070
ClF3 Chlorine trifluoride rFCl 1.697 1.765 0.069
ClF3 Chlorine trifluoride rFCl 1.697 1.765 0.069
SF Monosulfur monofluoride rSF 1.599 1.668 0.068
PS phosphorus sulfide rPS 1.900 1.832 -0.068
PS phosphorus sulfide rPS 1.900 1.832 -0.068
LiK Lithium Potassium rLiK 3.270 3.336 0.066
I2 Iodine diatomic rII 2.665 2.730 0.065
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
K2 Potassium dimer rKK 3.905 3.965 0.060
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
Cu2 Copper dimer rCuCu 2.220 2.277 0.057
B2 Boron diatomic rBB 1.590 1.647 0.057
ICl Iodine monochloride rClI 2.321 2.377 0.056
He2+ helium dimer cation rHeHe 1.081 1.135 0.054
LiCl- lithium chloride anion rLiCl 2.180 2.127 -0.053
IF Iodine monofluoride rFI 1.910 1.962 0.052
GaCl3 Gallium trichloride rClGa 2.180 2.128 -0.052
CaH Calcium monohydride rHCa 2.003 2.053 0.051
CaH Calcium monohydride rHCa 2.003 2.053 0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.500 -0.050
HNO2 Nitrous acid rNO 1.442 1.392 -0.050
86 molecules.