return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies

Calculated Frequencies for NO3 (Nitrogen trioxide) 2A1' all bonds equal

19 07 18 15 43
InChI=1S/NO3/c2-1(3)4 INChIKey=YPJKMVATUPSWOH-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
semi-empirical PM6 freq
composite G4 freq

Methods with standard basis sets
STO-3G 3-21G 3-21G* 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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF         freq freq         freq         freq
density functional LSDA freq     freq freq   freq               freq  
BLYP         freq                   freq  
B3LYP                 freq   freq       freq  
B3LYPultrafine                         freq freq    
B3PW91                             freq  
M06-2X     freq   freq         freqR            
PBEPBE                   freq         freq  
PBEPBEultrafine         freq                      
PBE1PBE         freq1                      
HSEh1PBE   freq     freq1 freq1             freq1      
TPSSh         freq freq     freq       freq      
wB97X-D     freq   freq1 freq1   freq1     freq1 freq1 freq1 freq1    
B97D3   freq     freq freq   freq   freq freq   freq freq   freqR
STO-3G 3-21G 3-21G* 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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2         dnf   freq       freq   freq   freq  
MP3=FULL         freq freq                    
B2PLYP         freq1               freq1      
B2PLYP=FULLultrafine         freq1R             freq1R freq1R freq1    
STO-3G 3-21G 3-21G* 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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD         freq                      
Coupled Cluster CCSD(T)         dnf                      
STO-3G 3-21G 3-21G* 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 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
density functional B1B95   freq              
B3LYP                 freq
PBEPBE                 freq
Moller Plesset perturbation MP2                 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.
Browse
PreviousNext