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Calculated Frequencies for CH3CH2SH (ethanethiol) 1A' Cs

19 07 18 15 43
InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3 INChIKey=DNJIEGIFACGWOD-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to modes 21, 21


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 AM1 freq
PM6 freq
composite G2 freqR
G3 freq
G3B3 freq
G3MP2 freqR
G4 freq
CBS-Q freq
molecular mechanics DREIDING freq

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 aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF freqR freq freq freq freq freq freq freq freqR freq freq freqR freq freq freqR freq freqR freqR freqR   freqR freqR freqR
ROHF   freq freq freq freq freq freq freq freq   freq freq freq freq freq freq freq freq       freq freq
density functional LSDA   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   freq freq freq
B1B95 freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq   freq dnf freq
B3LYP freq freq freq freq 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   freq   freq freq freq
B3PW91 freq freq freq 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   freq freq freq
M06-2X dnf freq freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freqR freq1 freq1 freq1   freq1 freq1   freq1   freq1 freq1 freq1
PBEPBE freq freq freq 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   freq   freq freq freq
PBE1PBE freq freq freq freq 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 dnf   freq   freq freq freq
TPSSh freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq freq
wB97X-D freq freq1 freq freq freq freq 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 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 aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq 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 freq freq   freq freq freq
MP3         freq   freq       freq freq freq freq         freq   freq freq dnf
MP3=FULL   freq freq freq freq freq freq freq freq freq freq freq freq freq   freq     freq   freq freq  
MP4   freq     freq       freq   freq freq freq freq   freq freq   freq   freq freq  
MP4=FULL   freq     freq       freq   freq   freq freq   freq     dnf   dnf    
B2PLYP freq freq freq freq 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   freq   freq freq freq
B2PLYP=FULLultrafine freq freq freq freq freqR freq freq freq freq freq freq freq freqR freqR   freq     freq freq freq freq freq
Configuration interaction CID   freq freq freq freq     freq     freq   freq freq         freq   freq freq  
CISD   dnf freq freq freq dnf   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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq       freq   dnf
QCISD(T)         freq     freq     freq freq freq freq   freq         freq freq dnf
QCISD(T)=FULL         freq   freq           freq dnf       dnf freq   freq freq  
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq     freq dnf
CCSD         freq freq freq freq freq freq freq freq freq freq   freq   dnf freq   freq freq dnf
CCSD=FULL         freq         freq freq freq freq freq dnf freq   dnf freq     freq  
CCSD(T)         freq dnf freq freq freq freq freq freq freq freq   freq freq dnf freq     freq dnf
CCSD(T)=FULL         freq           dnf freq freq freq   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 aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ 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 freq freq freq freq freq     freqR
ROHF                 freq
density functional BLYP                 freq
B1B95 freq freq             freq
B3LYP freq freq freq freq freq freq     freq
B3LYPultrafine                 freq
B3PW91                 freq
mPW1PW91                 freq
M06-2X                 freq1
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
MP3=FULL                 freq
MP4                 freq
MP4=FULL                 freq
B2PLYP                 freq
B2PLYP=FULL                 freq
B2PLYP=FULLultrafine                 freq
Configuration interaction CID                 freq
CISD                 freq
Quadratic configuration interaction QCISD                 freq
QCISD(T)                 freq
QCISD(T)=FULL                 freq
Coupled Cluster CCSD                 freq
CCSD=FULL                 freq
CCSD(T)                 freq
CCSD(T)=FULL                 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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