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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=FULL/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.307 -107.193
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.408 1.291
Mg2 Magnesium diatomic rMgMg 3.891 2.959 -0.932
CH3CH2SH ethanethiol rCH 1.095 1.816 0.721
CH3CH2SH ethanethiol rCH 1.095 1.814 0.719
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.149 0.703
C3H6O 2-Propen-1-ol rOH 0.960 1.485 0.525
Be2 Beryllium diatomic rBeBe 2.460 1.999 -0.461
Be2 Beryllium diatomic rBeBe 2.460 1.999 -0.461
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.083 -0.457
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.085 -0.437
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.523 0.432
CH3CH2SH ethanethiol rCH 1.089 1.512 0.423
CH3CH2SH ethanethiol rCH 1.089 1.512 0.423
CH3CH2SH ethanethiol rCH 1.092 1.512 0.420
CH3CH2SH ethanethiol rCH 1.092 1.512 0.420
C4H6O2 2,3-Butanedione rCH 1.114 1.527 0.413
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.085 -0.411
GaP Gallium monophosphide rPGa 2.450 2.040 -0.410
GaP Gallium monophosphide rPGa 2.450 2.040 -0.410
GaP Gallium monophosphide rPGa 2.450 2.040 -0.410
GaP Gallium monophosphide rPGa 2.450 2.040 -0.410
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.518 0.405
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.518 0.405
AsH3 Arsine rHAs 1.511 1.915 0.405
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.515 0.402
NH3NH3 Ammonia Dimer rCC 1.394 0.998 -0.396
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
NH3NH3 Ammonia Dimer rCC 1.389 1.003 -0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.005 -0.384
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.487 0.376
AlP Aluminum monophosphide rAlP 2.400 2.051 -0.349
AlP Aluminum monophosphide rAlP 2.400 2.051 -0.349
AlP Aluminum monophosphide rAlP 2.400 2.051 -0.349
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.404 0.317
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
CH3CH2SH ethanethiol rCS 1.820 1.512 -0.308
CH3CH2SH ethanethiol rCS 1.820 1.512 -0.308
C3H3NO Oxazole rCH 1.075 1.381 0.306
C4H8O2 1,3-Dioxane rCH 1.095 1.398 0.303
C4H8O2 1,3-Dioxane rCH 1.095 1.393 0.298
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.505 -0.291
C4H8O2 Ethyl acetate rCO 1.203 1.494 0.291
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.507 -0.289
CH3CH2SH ethanethiol rCC 1.528 1.816 0.288
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.508 -0.288
CH3CH2SH ethanethiol rCC 1.528 1.814 0.286
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.510 0.285
Al2 Aluminum diatomic rAlAl 2.701 2.975 0.274
GaP Gallium monophosphide rPGa 2.450 2.182 -0.268
GaP Gallium monophosphide rPGa 2.450 2.182 -0.268
GaP Gallium monophosphide rPGa 2.450 2.182 -0.268
GaP Gallium monophosphide rPGa 2.450 2.182 -0.268
Al2 Aluminum diatomic rAlAl 2.701 2.453 -0.248
Al2 Aluminum diatomic rAlAl 2.701 2.453 -0.248
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.263 0.223
B2 Boron diatomic rBB 1.590 1.375 -0.215
GaP Gallium monophosphide rPGa 2.250 2.040 -0.210
GaP Gallium monophosphide rPGa 2.250 2.040 -0.210
GaP Gallium monophosphide rPGa 2.250 2.040 -0.210
GaP Gallium monophosphide rPGa 2.250 2.040 -0.210
AlP Aluminum monophosphide rAlP 2.260 2.051 -0.209
AlP Aluminum monophosphide rAlP 2.260 2.051 -0.209
AlP Aluminum monophosphide rAlP 2.260 2.051 -0.209
C2H6O2S Dimethyl sulfone rCS 1.777 1.568 -0.209
AlP Aluminum monophosphide rAlP 2.400 2.194 -0.206
AlP Aluminum monophosphide rAlP 2.400 2.194 -0.206
AlP Aluminum monophosphide rAlP 2.400 2.194 -0.206
GaP Gallium monophosphide rPGa 2.240 2.040 -0.200
GaP Gallium monophosphide rPGa 2.240 2.040 -0.200
GaP Gallium monophosphide rPGa 2.240 2.040 -0.200
GaP Gallium monophosphide rPGa 2.240 2.040 -0.200
C2H6O2S Dimethyl sulfone rSO 1.431 1.624 0.193
Si2 Silicon diatomic rSiSi 2.246 2.066 -0.180
AlP Aluminum monophosphide rAlP 2.220 2.051 -0.169
AlP Aluminum monophosphide rAlP 2.220 2.051 -0.169
AlP Aluminum monophosphide rAlP 2.220 2.051 -0.169
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
Ar2 Argon dimer rArAr 3.758 3.915 0.157
AlN Aluminum nitride rNAl 1.786 1.634 -0.152
B2Cl4 Diboron tetrachloride rBB 1.702 1.551 -0.151
ArH+ Argon hydride cation rHAr 1.292 1.441 0.149
CH3CH2O Ethoxy radical rCC 1.521 1.373 -0.148
FO Oxygen monofluoride rFO 1.354 1.499 0.145
ClF3 Chlorine trifluoride rFCl 1.597 1.737 0.140
ClF3 Chlorine trifluoride rFCl 1.597 1.737 0.140
NO3 Nitrogen trioxide rNO 1.238 1.370 0.132
Ne2 Neon dimer rNeNe 3.100 2.977 -0.123
C5H8O Cyclopentanone rCH 1.095 1.209 0.114
PF3 Phosphorus trifluoride rFP 1.561 1.673 0.112
C12H8 biphenylene rCC 1.524 1.412 -0.112
C12H8 biphenylene rCC 1.524 1.412 -0.112
BC boron monocarbide rBC 1.491 1.382 -0.109
C3H3NO Oxazole rCN 1.395 1.293 -0.102
NF3 Nitrogen trifluoride rNF 1.365 1.464 0.099
VO Vanadium monoxide rVO 1.589 1.491 -0.099
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.419 0.091
SiP Silicon monophosphide rSiP 2.078 1.989 -0.088
GaCl3 Gallium trichloride rClGa 2.180 2.096 -0.085
C3H4O Cyclopropanone rCO 1.191 1.273 0.082
C3H4O Cyclopropanone rCO 1.191 1.273 0.082
NS Mononitrogen monosulfide rNS 1.497 1.420 -0.078
NS Mononitrogen monosulfide rNS 1.497 1.420 -0.077
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.503 -0.077
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.415 -0.077
B2 Boron diatomic rBB 1.590 1.513 -0.077
B2 Boron diatomic rBB 1.590 1.513 -0.077
FNO Nitrosyl fluoride rNF 1.512 1.437 -0.075
FNO Nitrosyl fluoride rNF 1.512 1.437 -0.075
SO+ sulfur monoxide cation rOS 1.424 1.349 -0.075
C3H4O Cyclopropanone rCH 1.086 1.012 -0.074
C3H4O Cyclopropanone rCH 1.086 1.012 -0.074
CF3CN Acetonitrile, trifluoro- rCN 1.154 1.227 0.073
CN Cyano radical rCN 1.172 1.099 -0.073
GaP Gallium monophosphide rPGa 2.110 2.182 0.072
GaP Gallium monophosphide rPGa 2.110 2.182 0.072
GaP Gallium monophosphide rPGa 2.110 2.182 0.072
GaP Gallium monophosphide rPGa 2.110 2.182 0.072
NaLi lithium sodium rLiNa 2.889 2.961 0.072
PCl3 Phosphorus trichloride rPCl 2.043 1.972 -0.071
GaP Gallium monophosphide rPGa 2.110 2.040 -0.070
GaP Gallium monophosphide rPGa 2.110 2.040 -0.070
GaP Gallium monophosphide rPGa 2.110 2.040 -0.070
GaP Gallium monophosphide rPGa 2.110 2.040 -0.070
C2 Carbon diatomic rCC 1.243 1.311 0.069
C2 Carbon diatomic rCC 1.243 1.311 0.069
GaP Gallium monophosphide rPGa 2.250 2.182 -0.068
GaP Gallium monophosphide rPGa 2.250 2.182 -0.068
GaP Gallium monophosphide rPGa 2.250 2.182 -0.068
GaP Gallium monophosphide rPGa 2.250 2.182 -0.068
CH3CHNOH Acetaldoxime rCC 1.550 1.483 -0.067
CHCCH2CH3 1-Butyne rCC 1.457 1.524 0.067
AlP Aluminum monophosphide rAlP 2.260 2.194 -0.066
AlP Aluminum monophosphide rAlP 2.260 2.194 -0.066
AlP Aluminum monophosphide rAlP 2.260 2.194 -0.066
CH3CHNOH Acetaldoxime rCC 1.550 1.484 -0.066
ClFO3 Perchloryl fluoride rFCl 1.598 1.663 0.065
C12H8 biphenylene rCC 1.432 1.497 0.065
C12H8 biphenylene rCC 1.432 1.497 0.065
ONNO NO dimer rNN 2.236 2.174 -0.063
HCF Fluoromethylene rCH 1.138 1.076 -0.062
C3H5 Allyl radical rCC 1.428 1.368 -0.060
C3H5 Allyl radical rCC 1.428 1.368 -0.060
GaP Gallium monophosphide rPGa 2.240 2.182 -0.058
GaP Gallium monophosphide rPGa 2.240 2.182 -0.058
GaP Gallium monophosphide rPGa 2.240 2.182 -0.058
GaP Gallium monophosphide rPGa 2.240 2.182 -0.058
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.504 -0.056
BH Boron monohydride rBH 1.232 1.177 -0.055
ClNO2 Nitryl chloride rNCl 1.840 1.895 0.055
C4H6 Methylenecyclopropane rCH 1.088 1.033 -0.055
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.027 -0.054
C2H6O2S Dimethyl sulfone rCH 1.091 1.037 -0.054
C3H8O2 1,3-Propanediol rCH 1.140 1.087 -0.053
C6H6 Fulvene rCH 1.130 1.078 -0.052
C4H6 Methylenecyclopropane rCH 1.090 1.038 -0.052
C6H6 Fulvene rCH 1.130 1.078 -0.052
C4F6 perfluorobutadiene rCC 1.488 1.436 -0.052
159 molecules.