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Calculated Frequencies for C2H5NO3 (Nitric acid, ethyl ester) 1A' C1

19 07 18 15 43
InChI=1S/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3 INChIKey=IDNUEBSJWINEMI-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode 27.


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 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-pVTZ daug-cc-pVTZ
hartree fock HF freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq
density functional LSDA freq1 freq freq freq freq freq freq freq freq freq   freq freq freq    
BLYP 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  
B3LYP freq freq freq freq freq freq freq freq freq freq   freq freq freq    
B3LYPultrafine   freq     freq freq freq freq       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 dnf freq freq freq freq freq freq freq freqR freq freq freq    
PBEPBE freq1 freq freq freq freq freq freq freq freq freq freq freq freq freq    
PBEPBEultrafine   freq     freq freq freq freq       freq freq freq    
PBE1PBE 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    
TPSSh   freq freq freq freq freq freq freq       freq freq freq    
B97D3                     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-pVTZ 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 freq   freq freq freq    
MP3         freq   freq         freq freq freq    
MP3=FULL         freq   freq         freq freq freq    
MP4   freq     freq             freq freq dnf    
MP4=FULL   freq     freq       freq       freq      
B2PLYP freq freq freq freq freq freq freq freq freq freq   freq freq freq    
B2PLYP=FULL freq freq freq freq freq freq freq freq freq freq   freq freq freq    
B2PLYP=FULLultrafine         freqR               freqR freqR freq  
Configuration interaction CID   freq freq freq freq     freq                
CISD   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-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq   freq freq freq    
QCISD(T)         freq     freq       freq freq      
QCISD(T)=FULL         freq   freq           freq dnf    
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq   freq freq freq    
CCSD         freq         freq   freq freq freq    
CCSD=FULL         freq         freq   freq freq      
CCSD(T)         freq freq   freq       freq freq dnf    
CCSD(T)=FULL         freq             freq 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 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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