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Calculated Frequencies for CH3NO2 (Methane, nitro-) 1A' CS Os out of place

19 07 18 15 43
InChI=1S/CH3NO2/c1-2(3)4/h1H3 INChIKey=LYGJENNIWJXYER-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode 15.


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
PM3 freq1
PM6 freq1
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF freq1R freqR freqR freqR freqR freqR freqR freqR freqR freq1R freqR freqR freqR freq1R freqR freqR freqR freqR   freq
density functional BLYP freq1 freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq  
B1B95 freq1 freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq  
B3LYP freq1 freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq    
B3LYPultrafine   freq     freq freq freq freq   freq1 freq freq freq freq1   freq freq      
B3PW91 freq1 freq 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   freq  
M06-2X freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freqR freq1 freq1 freq1   freq1 freq1      
PBEPBE freq1 freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq  
PBEPBEultrafine   freq1     freq freq freq freq   freq1 freq freq freq freq1   freq freq      
PBE1PBE freq1 freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq      
HSEh1PBE freq1 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 freq freq    
wB97X-D freq1 freq1 freq1 freq freq1 freq1 freq1 freq1 freq freq1 freq1 freq1 freq1 freq1 freq1 freq freq1 freq    
B97D3 freq1 freq1 freq1 freq freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1R
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 freq1 freq freq freq freq freq freq freq freq freq1 freq1 freq freq freq freq freq freq1 freq freq  
MP2=FULL freq1 freq freq freq freq freq freq freq freq freq1 freq1 freq freq freq1 freq freq freq1 freq1    
ROMP2                     freq1                  
MP3         freq   freq       freq1 freq freq freq            
MP3=FULL   freq freq freq freq freq freq freq freq freq1 freq1 freq freq freq1   freq freq1      
MP4   freq1     freq       freq   freq1 freq1 freq freq   freq1 freq1      
MP4=FULL   freq1     freq       freq   freq1   freq freq   freq1        
B2PLYP freq1 freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq1      
B2PLYP=FULL freq1 freq freq freq freq freq freq freq freq freq freq freq freq freq1   freq freq      
B2PLYP=FULLultrafine freq1 freq freq freq freq1R freq freq freq freq freq freq1 freq freq1R freq1R   freq freq1      
Configuration interaction CID   freq freq freq freq     freq     freq1   freq1 freq            
CISD   freq freq freq freq     freq     freq1   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   freq1 freq1 freq freq freq freq freq freq freq1 freq1 freq1 freq freq1   freq freq1      
QCISD(T)         freq     freq     freq1 freq freq freq1   freq freq1      
QCISD(T)=FULL         freq   freq       freq1   freq freq   freq   dnf    
Coupled Cluster CCD   freq freq freq freq   freq freq freq freq1 freq1 freq freq freq   freq freq1      
CCSD         freq freq freq freq freq freq1 freq1 freq freq freq1   freq   dnf    
CCSD=FULL         freq         freq1   freq1 freq freq1 dnf freq freq1 dnf    
CCSD(T)         freq freq freq freq freq freq1 freq1 freq freq freq1     freq1 dnf    
CCSD(T)=FULL         freq           freq1 freq freq freq1   freq 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 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 freq1R freq1R freqR freqR freqR freqR     freq
density functional BLYP                 freq
B1B95                 freq
B3LYP freq1 freq1 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 freq1 freq1 freq1 freq1 freq1 freq1     freq1
B97D3                 freq1
Moller Plesset perturbation MP2 freq1 freq1 freq freq freq freq     freq
MP2=FULL                 freq
MP3                 freq
MP3=FULL                 freq
MP4                 dnf
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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