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Calculated Frequencies for CH2CHCH2CH3 (1-Butene) 1A C1

19 07 18 15 43
InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 INChIKey=VXNZUUAINFGPBY-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode 30.


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 AM1 freq
PM3 freq
PM6 freq
composite G2 freqR
G3 freqR
G3B3 freq
G4 freq
CBS-Q freqR

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR freq freq freq
density functional LSDA freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq      
BLYP freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq  
B1B95 freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq  
B3LYP freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq  
B3LYPultrafine   freq     freq freq freq freq   freq freq freq freq freq   freq freq      
B3PW91 freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq  
mPW1PW91 freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq  
M06-2X freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq      
PBEPBE freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq  
PBEPBEultrafine   freq     freq freq freq freq   freq freq freq freq freq   freq freq      
PBE1PBE freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq      
HSEh1PBE freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq      
TPSSh freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq      
wB97X-D freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq      
B97D3 freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq     freqR
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq  
MP2=FULL freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq  
MP3         freq   freq       freq freq freq freq            
MP3=FULL   freq freq freq freq freq freq freq freq freq freq freq freq freq   freq        
MP4   freq     freq       freq   freq freq freq freq   freq dnf      
MP4=FULL   dnf                     freq freq   dnf dnf      
B2PLYP freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq      
B2PLYP=FULL freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq      
B2PLYP=FULLultrafine freq freq freq freq freqR freq freq freq freq freq freq freq freqR freqR   freq freq      
Configuration interaction CID   freq freq freq freq     freq         freq              
CISD   freq freq freq freq     freq     freq   freq dnf            
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq freq freq freq              
QCISD(T)         freq     freq     freq freq freq     freq dnf      
QCISD(T)=FULL         freq   freq       dnf   freq       dnf      
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq   freq freq     freq dnf      
CCSD         freq freq freq freq freq freq   freq freq     freq dnf      
CCSD=FULL         freq         freq freq freq freq freq   freq dnf      
CCSD(T)         freq freq   freq freq freq   dnf freq freq   freq dnf      
CCSD(T)=FULL         freq           dnf freq freq     freq dnf      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 freqR freqR freqR freqR freqR freqR     freq
density functional LSDA                 freq
BLYP                 freq
B1B95                 freq
B3LYP freq freq freq freq freq freq     freq
B3LYPultrafine                 freq
B3PW91                 freq
mPW1PW91                 freq
M06-2X                 dnf
PBEPBE                 freq
PBEPBEultrafine                 freq
PBE1PBE                 freq
HSEh1PBE                 freq
TPSSh                 freq
wB97X-D freq freq freq freq freq freq     freq
B97D3                 freq
Moller Plesset perturbation MP2 freq freq freq freq freq freq     freq
MP2=FULL                 freq
MP3                 freq
MP4=FULL                 dnf
B2PLYP                 freq
B2PLYP=FULL                 freq
B2PLYP=FULLultrafine                 freq
Configuration interaction CISD                 freq
Quadratic configuration interaction QCISD(T)                 freq
Coupled Cluster CCSD                 freq
CCSD=FULL                 freq
CCSD(T)                 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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