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Calculated Frequencies for CHSNH2 (thioformamide) 1A' Cs

19 07 18 15 43
InChI=1S/CH3NS/c2-1-3/h1H,(H2,2,3) INChIKey=CYEBJEDOHLIWNP-UHFFFAOYSA-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 AM1 freqR
PM3 freq1R
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 daug-cc-pVTZ
hartree fock HF freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR  
density functional BLYP freq1 freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq  
B1B95 freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR  
B3LYP freq1 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 freq1 freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq  
mPW1PW91 freq1 freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq  
M06-2X freq1 freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq  
PBEPBE freq1 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 freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR  
HSEh1PBE freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR  
TPSSh freq1 freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq  
wB97X-D freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR  
B97D3 freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR 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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq1R freqR freqR freqR freqR  
MP2=FULL freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq1R freqR freqR freqR freqR  
MP3         freq   freq       freq freq1 freq freq      
MP3=FULL   freq freq freq freq freq freq freq freq freq freq freq1 freq freq freq freq  
MP4   freq     freq       freq1   freq freq1 freq freq freq freq  
MP4=FULL   freq     freq       freq1   freq   freq freq freq freq  
B2PLYP freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR  
B2PLYP=FULL freq1 freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq  
B2PLYP=FULLultrafine freq1 freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq  
Configuration interaction CID   freq freq freq freq     freq     freq   freq freq      
CISD   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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq freq freq1 freq freq freq freq  
QCISD(T)         freq     freq     freq freq1 freq freq freq freq  
QCISD(T)=FULL         freq   freq       freq   freq freq freq freq  
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq freq freq1 freq freq freq    
CCSD         freq freq freq freq freq freq freq freq1 freq freq freq freq  
CCSD=FULL         freq         freq dnf freq1 freq freq   freq  
CCSD(T)         freq freq freq freq freq1 freq freq freq1 freq freq freq freq  
CCSD(T)=FULL         freq           freq freq1     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 aug-cc-pVDZ 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 freqR freqR freqR freqR freqR freqR     freqR
density functional BLYP                 freq
B1B95                 freqR
B3LYP freq freq freq freq freq freq     freq
B3LYPultrafine                 freq
B3PW91                 freq
mPW1PW91                 freq
M06-2X                 freq
PBEPBE                 freq
PBEPBEultrafine                 freq
PBE1PBE                 freqR
HSEh1PBE                 freqR
TPSSh                 freq
wB97X-D freqR freqR freqR freqR freqR freqR     freqR
B97D3                 freqR
Moller Plesset perturbation MP2 freqR freqR freqR freq1R freqR freqR     freqR
MP2=FULL                 freqR
MP3                 freq
MP3=FULL                 freq
MP4                 dnf
MP4=FULL                 freq
B2PLYP                 freqR
B2PLYP=FULL                 freq
B2PLYP=FULLultrafine                 freq
Configuration interaction CID                 freq
CISD                 freq
Quadratic configuration interaction QCISD                 freq
QCISD(T)                 dnf
QCISD(T)=FULL                 freq
Coupled Cluster CCD                 freq
CCSD                 freq
CCSD=FULL                 freq
CCSD(T)                 freq
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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