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Calculated Frequencies for C4H10O (Methyl propyl ether) 1A' C2

19 07 18 15 43
InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3 INChIKey=VNKYTQGIUYNRMY-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 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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
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
B1B95 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
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
mPW1PW91 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
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
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
Moller Plesset perturbation MP2 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
MP3         freq   freq         freq freq dnf    
MP3=FULL   freq freq freq freq freq freq freq freq freq   freq freq   freq dnf
MP4   freq     freq       freq     freq freq   freq dnf
MP4=FULL   freq     freq       freq       freq   freq 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 dnf     freq     dnf   freq      
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
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq   freq freq   freq dnf
QCISD(T)         freq     freq       freq freq     dnf
QCISD(T)=FULL         freq   freq           freq dnf   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      
CCSD=FULL         freq         freq   freq freq   freq  
CCSD(T)         freq freq freq freq freq       freq dnf freq  
CCSD(T)=FULL         freq             freq        
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

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     freqR
density functional LSDA                 freq
BLYP                 freq
B1B95                 freq
B3LYP freq freq freq freq freq freq     freq
B3LYPultrafine                 freq
B3PW91                 freq
mPW1PW91                 freq
M06-2X                 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
MP4=FULL                 dnf
B2PLYP                 freq
B2PLYP=FULL                 freq
B2PLYP=FULLultrafine                 freq
Configuration interaction CISD                 dnf
Coupled Cluster CCSD                 dnf
CCSD=FULL                 dnf
CCSD(T)=FULL                 dnf
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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