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Calculated Frequencies for NNS (Nitrogen sulfide) 1Σ C∞v

19 07 18 15 43
InChI=1S/N2S/c1-2-3 INChIKey=OBISXEJSEGNNKL-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 freq
G3 freq
G3B3 freq
G4 freq
CBS-Q 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 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 freq  
BLYP 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 dnf freq freq freq   freq freq freq freq freq freq freq freq freq  
B3LYPultrafine         freq               freq freq   freq freq        
B3PW91 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 freqR 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        
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              
wB97X-D     freq   freq   freq   freq     freq freq freq     freq        
B97D3   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 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  
MP2=FULL freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq freq freq freq freq  
MP3         freq                             freq  
MP3=FULL         freq   freq                            
MP4   freq     freq       freq     freq freq freq   freq freq   freq freq  
MP4=FULL   freq     freq       freq       freq freq   freq freq   freq freq  
B2PLYP=FULLultrafine         freqR               freqR freqR     freq        
Configuration interaction CID   freq freq freq freq     freq                     freq freq  
CISD   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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq   freq freq  
QCISD(T)         freq             freq freq freq   freq freq   freq freq  
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq   freq freq  
CCSD         freq             freq freq freq freq freq freq freq freq freq  
CCSD=FULL         freq             freq freq freq freq freq freq freq freq freq  
CCSD(T)         freq             freq freq freq freq freq freq freq freq freq  
CCSD(T)=FULL         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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-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     freq
density functional B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 freq 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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