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Calculated Frequencies for C(CH3)3NH2 (2-Propanamine, 2-methyl-) 1A C1

19 07 18 15 43
InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3 INChIKey=YBRBMKDOPFTVDT-UHFFFAOYSA-N


Click on an entry for details.
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
molecular mechanics DREIDING freq

Methods with standard basis sets
STO-3G 3-21G 3-21G* 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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF         freq freq         freq         freq freq
density functional BLYP         freq                     freq  
B1B95                               freq  
B3LYP               freq     freq     freq freq freq  
B3PW91 freq             freq               freq  
mPW1PW91 freq   freq                   freq     freq  
M06-2X     freq   freq         freqR              
PBEPBE freq   freq freq           freq       freq   freq  
PBE1PBE         freq                        
HSEh1PBE   freq     freq freq             freq        
TPSSh         freq freq     freq       freq        
wB97X-D     freq   freq freq   freq     freq freq freq   freq    
B97D3   freq     freq freq   freq   freq freq   freq   freq   freqR
STO-3G 3-21G 3-21G* 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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 freq       freq   freq   freq   freq            
MP2=FULL               freq                  
MP3=FULL         freq freq                      
B2PLYP         freq               freq        
B2PLYP=FULLultrafine         freqR             freqR freqR   freq    
STO-3G 3-21G 3-21G* 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 cc-pV(T+d)Z 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                 freq
density functional B3LYP                 freq
PBEPBE                 freq
Moller Plesset perturbation MP2                 freq
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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