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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 B1B95/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.308 -107.192
H2SO4 Sulfuric acid rOH 0.970 2.843 1.873
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.409 1.292
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.340 0.910
CH3CH2SH ethanethiol rCH 1.095 1.820 0.725
CH3CH2SH ethanethiol rCH 1.095 1.817 0.722
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.160 0.714
C3H6O 2-Propen-1-ol rOH 0.960 1.487 0.527
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.086 -0.454
Be2 Beryllium diatomic rBeBe 2.460 2.007 -0.453
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.526 0.435
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.087 -0.435
C4H6O2 2,3-Butanedione rCH 1.114 1.541 0.427
CH3CH2SH ethanethiol rCH 1.089 1.514 0.425
CH3CH2SH ethanethiol rCH 1.089 1.512 0.423
CH3CH2SH ethanethiol rCH 1.092 1.514 0.422
CH3CH2SH ethanethiol rCH 1.092 1.512 0.420
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.509 0.417
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.508 0.416
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.087 -0.409
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.520 0.407
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.519 0.406
AsH3 Arsine rHAs 1.511 1.916 0.405
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.516 0.403
NH3NH3 Ammonia Dimer rCC 1.394 1.000 -0.394
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.006 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.487 0.376
GaP Gallium monophosphide rPGa 2.450 2.082 -0.368
GaP Gallium monophosphide rPGa 2.450 2.082 -0.368
GaP Gallium monophosphide rPGa 2.450 2.082 -0.368
GaP Gallium monophosphide rPGa 2.450 2.082 -0.368
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
AlP Aluminum monophosphide rAlP 2.400 2.077 -0.323
AlP Aluminum monophosphide rAlP 2.400 2.077 -0.323
AlP Aluminum monophosphide rAlP 2.400 2.077 -0.323
Al2 Aluminum diatomic rAlAl 2.701 3.022 0.321
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.399 0.312
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.674 0.310
CH3CH2SH ethanethiol rCS 1.820 1.512 -0.308
CH3CH2SH ethanethiol rCS 1.820 1.514 -0.306
C3H3NO Oxazole rCH 1.075 1.380 0.305
ONNO NO dimer rNN 2.236 1.933 -0.303
C4H8O2 1,3-Dioxane rCH 1.095 1.394 0.299
C4H8O2 1,3-Dioxane rCH 1.095 1.393 0.298
C4H8O2 Ethyl acetate rCO 1.203 1.496 0.293
CH3CH2SH ethanethiol rCC 1.528 1.820 0.292
CH3CH2SH ethanethiol rCC 1.528 1.817 0.289
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.508 -0.288
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.509 -0.287
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.509 -0.287
Ar2 Argon dimer rArAr 3.758 4.039 0.281
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.270 0.230
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
C2H6O2S Dimethyl sulfone rCS 1.777 1.571 -0.206
C2H6O2S Dimethyl sulfone rSO 1.431 1.629 0.198
Si2 Silicon diatomic rSiSi 2.246 2.052 -0.194
Mg2 Magnesium diatomic rMgMg 3.891 3.702 -0.189
AlP Aluminum monophosphide rAlP 2.400 2.214 -0.186
AlP Aluminum monophosphide rAlP 2.400 2.214 -0.186
AlP Aluminum monophosphide rAlP 2.400 2.214 -0.186
AlP Aluminum monophosphide rAlP 2.260 2.077 -0.183
AlP Aluminum monophosphide rAlP 2.260 2.077 -0.183
AlP Aluminum monophosphide rAlP 2.260 2.077 -0.183
GaP Gallium monophosphide rPGa 2.250 2.082 -0.168
GaP Gallium monophosphide rPGa 2.250 2.082 -0.168
GaP Gallium monophosphide rPGa 2.250 2.082 -0.168
GaP Gallium monophosphide rPGa 2.250 2.082 -0.168
CH3CH2O Ethoxy radical rCC 1.521 1.354 -0.167
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
GaP Gallium monophosphide rPGa 2.240 2.082 -0.158
GaP Gallium monophosphide rPGa 2.240 2.082 -0.158
GaP Gallium monophosphide rPGa 2.240 2.082 -0.158
GaP Gallium monophosphide rPGa 2.240 2.082 -0.158
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
AlP Aluminum monophosphide rAlP 2.220 2.077 -0.143
AlP Aluminum monophosphide rAlP 2.220 2.077 -0.143
AlP Aluminum monophosphide rAlP 2.220 2.077 -0.143
ClF3 Chlorine trifluoride rFCl 1.597 1.727 0.130
ClF3 Chlorine trifluoride rFCl 1.597 1.727 0.130
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
GaP Gallium monophosphide rPGa 2.110 2.236 0.126
Ne2 Neon dimer rNeNe 3.100 2.977 -0.123
C12H8 biphenylene rCC 1.524 1.411 -0.113
C3H3NO Oxazole rCN 1.395 1.282 -0.113
PF3 Phosphorus trifluoride rFP 1.561 1.673 0.112
AlN Aluminum nitride rNAl 1.786 1.675 -0.111
SiP Silicon monophosphide rSiP 2.078 1.975 -0.103
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.428 0.100
NF3 Nitrogen trifluoride rNF 1.365 1.460 0.096
FNO Nitrosyl fluoride rNF 1.512 1.426 -0.086
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
SiC silicon monocarbide rCSi 1.722 1.641 -0.081
SiC silicon monocarbide rCSi 1.722 1.642 -0.080
Be2 Beryllium diatomic rBeBe 2.460 2.540 0.080
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.414 -0.078
C3H4O Cyclopropanone rCO 1.191 1.269 0.078
BC boron monocarbide rBC 1.491 1.415 -0.076
B2 Boron diatomic rBB 1.590 1.515 -0.075
B2 Boron diatomic rBB 1.590 1.515 -0.075
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.506 -0.074
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
PCl3 Phosphorus trichloride rPCl 2.043 1.973 -0.070
GaCl3 Gallium trichloride rClGa 2.180 2.112 -0.068
CO Carbon monoxide rCO 1.128 1.196 0.068
C12H8 biphenylene rCC 1.432 1.498 0.066
CH3CHNOH Acetaldoxime rCC 1.550 1.485 -0.065
CH3CHNOH Acetaldoxime rCC 1.550 1.485 -0.065
BN boron nitride rBN 1.325 1.262 -0.063
NaLi lithium sodium rLiNa 2.889 2.952 0.063
BN boron nitride rBN 1.325 1.264 -0.061
C2 Carbon diatomic rCC 1.243 1.301 0.059
C2 Carbon diatomic rCC 1.243 1.301 0.059
ClFO3 Perchloryl fluoride rFCl 1.598 1.655 0.057
H2O2 Hydrogen peroxide rOO 1.475 1.420 -0.055
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.505 -0.055
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.027 -0.054
C4H6 Methylenecyclopropane rCH 1.088 1.034 -0.054
C3H5 Allyl radical rCC 1.428 1.375 -0.053
C3H5 Allyl radical rCC 1.428 1.375 -0.053
B2 Boron diatomic rBB 1.590 1.642 0.052
C2H6O2S Dimethyl sulfone rCH 1.091 1.039 -0.052
CH2O2 Dioxirane rOO 1.516 1.464 -0.052
B2 Boron diatomic rBB 1.590 1.642 0.052
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
CH3ONO Methyl nitrite rNO 1.398 1.347 -0.051
Ne2+ Neon dimer cation rNeNe 1.765 1.815 0.050
135 molecules.