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Calculated Frequencies for S4N4 (Tetrasulfur tetranitride) 1A1 D2d

19 07 18 15 43
InChI=1S/N4S4/c1-5-2-7-4-8-3-6-1 INChIKey=LTPQFVPQTZSJGS-UHFFFAOYNA-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 freq2
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 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 freq1 freq freq1 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  
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 freqR freq freq freq freq freq  
PBEPBE freq freq freq dnf freq freq freq freq freq freq freq freq freq freq freq freq  
PBEPBEultrafine   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 freq1 freq freq1 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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq1 freq1 freq1 freq1 freq freq freq freq freq freq freq freq freq freq freq freq  
MP2=FULL freq1 freq1 freq freq1 freq freq freq freq freq freq freq freq freq freq freq freq  
MP3             freq         freq freq freq      
MP3=FULL   freq2 freq freq freq freq freq freq freq freq freq freq freq freq freq    
MP4   dnf     freq           dnf freq1   dnf   dnf  
MP4=FULL   dnf     freq       dnf   dnf   dnf dnf   dnf  
B2PLYP freq freq1 freq freq1 freq freq freq freq freq freq freq freq freq freq freq dnf  
B2PLYP=FULL freq freq1 freq freq1 freq freq freq freq freq dnf   freq   freq   dnf  
B2PLYP=FULLultrafine freq freq1 freq freq1 freqR freq freq freq freq freq freq freq freqR freqR freq freq  
Configuration interaction CID   freq freq freq freq     freq                  
CISD   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   freq4 freq freq4 freq freq freq freq freq freq   freq   freq freq freq  
QCISD(T)         freq     freq     dnf freq freq   dnf    
QCISD(T)=FULL         freq   dnf       dnf     dnf   dnf  
Coupled Cluster CCD     freq freq freq freq freq freq freq freq   freq   freq freq    
CCSD         freq         freq dnf freq freq freq freq    
CCSD=FULL         freq         freq   freq freq freq freq dnf  
CCSD(T)         freq freq freq dnf     dnf freq freq freq freq dnf  
CCSD(T)=FULL         freq           dnf     dnf   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 freq2 freq freq freq freq2 freq2     freq
density functional B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
wB97X-D freq freq freq freq freq freq      
Moller Plesset perturbation MP2 freq1 freq freq1 freq freq1 freq1     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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