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Calculated Frequencies for C6H12 (cis-1,2-dimethylcyclobutane) 1A' Cs

19 07 18 15 43
InChI=1S/C6H12/c1-5-3-4-6(5)2/h5-6H,3-4H2,1-2H3/t5-,6+ INChIKey=IVAGOJQDJFWIRT-OLQVQODUSA-N


Click on an entry for details. A subscript indicates the number of imaginary frequencies.
An R subscript indicates raman activity data is available.
For a comparison of experimental versus calculated see section IV.C.1 Compare vibrational frequencies
Methods with predefined basis sets
semi-empirical PM6 freq

Methods with standard basis sets
3-21G 3-21G* 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-pVTZ daug-cc-pVTZ
hartree fock HF                 freq1       freq1
density functional BLYP     freq1                    
B3LYP             freq1   freq1     freq1  
M06-2X   freq1 freq1         freq1R          
PBE1PBE     freq1                    
HSEh1PBE freq1   freq1 freq1             freq1    
TPSSh     freq1 freq1     freq1       freq1    
wB97X-D   freq1 freq1 freq1   freq1     freq1 freq1 freq1 freq1  
B97D3 freq1   freq1 freq1   freq1   freq1 freq1   freq1 freq1 freq1R
3-21G 3-21G* 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-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     freq1   freq1       freq1        
MP3=FULL     freq1 freq1                  
B2PLYP     freq1               freq1    
B2PLYP=FULLultrafine     freq1R             freq1R freq1R freq1  
3-21G 3-21G* 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-pVTZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 freq1
density functional B3LYP                 freq1
PBEPBE                 freq1
Moller Plesset perturbation MP2                 freq1
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
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