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Calculated Frequencies for C3H7ONO (Propyl nitrite) 1A' Cs

19 07 18 15 43
InChI=1S/C3H7NO2/c1-2-3-6-4-5/h2-3H2,1H3 INChIKey=KAOQVXHBVNKNHA-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
composite G2 freq
G3 freq
G3B3 freq1
G4 freq1
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-pVTZ daug-cc-pVTZ
hartree fock HF freq freq freq freq freq freq freq freq freq freq     freq freq   freq
density functional LSDA freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1     freq1 freq1    
BLYP freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1     freq1 freq1    
B1B95 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1     freq1 freq1    
B3LYP freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq freq1 freq1 freq1  
B3LYPultrafine         freq1                   freq1  
B3PW91 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1     freq1 freq1    
mPW1PW91 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1     freq1 freq1    
M06-2X     freq               freqR          
PBEPBE freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq   freq1 freq1    
PBE1PBE         freq                      
HSEh1PBE   freq         freq             freq    
TPSSh         freq1   freq1     freq1       freq1    
wB97X-D     freq1   freq1   freq1   freq1     freq1 freq1 freq1 freq1  
B97D3   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 aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1   freq freq1 freq1    
MP2=FULL freq freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1     freq1 freq1    
MP3         freq1                      
MP3=FULL         freq1                      
MP4   freq1     freq1                 dnf    
B2PLYP         freq                      
B2PLYP=FULLultrafine         freq1R               freq1R freq1R freq1  
Configuration interaction CID   freq freq freq1 freq     freq                
CISD   freq1 freq1 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 aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1     freq1      
QCISD(T)         freq1                 dnf    
Coupled Cluster CCD   freq freq freq1 freq1 freq1 freq1 freq freq freq     freq      
CCSD         freq1               freq1      
CCSD(T)         freq1                 dnf    
CCSD(T)=FULL         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-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 freq freq freq freq freq freq     freq
density functional B3LYP freq1 freq freq1 freq1 freq1 freq1     freq1
PBEPBE                 freq1
Moller Plesset perturbation MP2 freq1 freq freq1 freq1 freq1 freq1     freq1
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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