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IV.D.1. (XII.C.1.)

Geometry Comparison

CH2CCHCH3 (1,2-Butadiene)


distance is atom 1 (C) to atom 2 (C)

Experimental bond length is 1.314  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.296
PM6 1.300
composite G2 1.297
G3 1.297
G3B3 1.308
G4 1.303
CBS-Q 1.299

Calculated bond length in Å
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1.288 1.293 1.293 1.301 1.297 1.297 1.300 1.296 1.296 1.293 1.294 1.293 1.302 1.294 1.303 1.294
density functional LSDA 1.311 1.303 1.303 1.309 1.306 1.305 1.308 1.300 1.300 1.300     1.309 1.298 1.310  
SVWN   1.303     1.306   1.308                  
BLYP 1.325 1.314 1.314 1.321 1.317 1.316 1.320 1.313 1.313 1.311     1.320 1.310 1.322  
B1B95 1.309 1.303 1.303 1.309 1.304 1.305 1.308 1.302 1.302 1.301     1.309 1.298 1.308  
B3LYP 1.313 1.305 1.305 1.312 1.308 1.308 1.311 1.304   1.302 1.302 1.303 1.312 1.302 1.313 1.302
B3LYPultrafine         1.308   1.311             1.301   1.302
B3PW91   1.306 1.306 1.311 1.307 1.307 1.310 1.304   1.302     1.311 1.301 1.312  
mPW1PW91   1.304   1.309 1.306 1.305 1.308 1.302 1.302 1.301     1.309 1.300 1.310  
M06-2X         1.306                      
PBEPBE   1.314     1.315 1.315 1.318 1.311 1.311 1.311 1.309   1.318 1.309   1.309
PBEPBEultrafine         1.315                      
PBE1PBE         1.306                      
HSEh1PBE         1.306                      
TPSSh         1.312   1.314             1.305    
Moller Plesset perturbation MP2   1.317 1.317 1.328 1.315 1.313 1.317 1.314 1.314     1.309 1.324 1.310 1.327  
MP2=FULL   1.317     1.314 1.312 1.315 1.313         1.323 1.304    
MP3         1.312   1.313                  
MP3=FULL         1.312   1.314                  
MP4         1.320                      
B2PLYP         1.310                 1.305    
B2PLYP=FULLultrafine         1.310                      
Configuration interaction CID         1.304                      
CISD         1.305                      
Quadratic configuration interaction QCISD   1.321     1.316     1.316 1.316              
Coupled Cluster CCD         1.314                      
CCSD(T)         1.320                      

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.336 1.331 1.313 1.305 1.311 1.311
density functional B1B95 1.348 1.345        
B3LYP 1.350 1.345 1.327 1.318 1.324 1.325
Moller Plesset perturbation MP2 1.371 1.353 1.344 1.325 1.343 1.343
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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