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Calculated Frequencies for D2S (Hydrogen sulfide-d2) 1A1 C2v

19 07 18 15 43
InChI=1S/H2S/h1H2/i/hD2 INChIKey=RWSOTUBLDIXVET-ZSJDYOACSA-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* 6-31G** 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 freq freq 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 freq   freq freq   freq  
BLYP 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  
B3LYP freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq  
B3LYPultrafine         freq   freq                   freq      
B3PW91 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        
M06-2X     freq   freq           freqR                  
PBEPBE freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq freq   freq  
PBEPBEultrafine         freq                              
PBE1PBE         freq                              
HSEh1PBE   freq     freq   freq             freq            
B97D3   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  
MP2=FULL   freq     freq freq freq freq freq       freq     freq     freq  
MP3         freq                              
MP3=FULL         freq   freq                          
MP4   freq     freq     freq           freq            
B2PLYP         freq                              
B2PLYP=FULLultrafine         freqR               freqR freqR     freq      
Configuration interaction CID         freq     freq           freq            
CISD   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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq   freq freq freq freq         freq freq         freq  
QCISD(T)         freq freq freq freq         freq freq         freq  
Coupled Cluster CCD   freq     freq freq freq freq         freq freq         freq  
CCSD         freq freq freq freq         freq freq            
CCSD(T)         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 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      
density functional B1B95 freq freq freq freq freq freq      
B3LYP freq freq freq freq freq freq      
Moller Plesset perturbation MP2 freq freq freq freq freq 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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