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Calculated Frequencies for NF3 (Nitrogen trifluoride) 1A1 C3v

19 07 18 15 43
InChI=1S/F3N/c1-4(2)3 INChIKey=GVGCUCJTUSOZKP-UHFFFAOYSA-N


Click on an entry for details.
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
PM6 freq
composite G2 freq
G3 freq
G3B3 freq
G3MP2 freqR
G4 freq
CBS-Q freq
molecular mechanics DREIDING 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR
ROHF   freq 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    
BLYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freq freqR freqR
B1B95 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freq freqR freqR
B3LYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR
B3LYPultrafine   freqR     freqR freqR freqR freqR   freqR freqR freqR freqR freqR   freqR freqR     freqR freqR
B3PW91 freqR freq freq freq freq freq freq freq freqR freqR freqR freqR freq freq   freqR freqR   freq freqR freqR
mPW1PW91 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freq freqR freqR
M06-2X freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freqR freqR
PBEPBE freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freq freqR freqR
PBEPBEultrafine   freqR     freqR freqR freqR freqR   freqR freqR freqR freqR freqR   freqR freqR     freqR freqR
PBE1PBE freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freqR freqR
HSEh1PBE freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freqR freqR
TPSSh freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR
wB97X-D freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR
B97D3 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR
MP2=FULL freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR
ROMP2 freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq       freq freq
MP3         freq   freq                            
MP3=FULL         freq   freq                            
MP4         freq                 freq         freq    
B2PLYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freqR freqR
B2PLYP=FULL freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freqR freqR
B2PLYP=FULLultrafine freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freqR freqR
Configuration interaction CID   freq freq freq freq     freq     freq   freq freq           freq freq
CISD   freq freq freq freq     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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq     freq freq
QCISD(T)         freq     freq     freq freq freq freq   freq freq     freq freq
QCISD(T)=FULL         freq   freq       freq   freq freq freq freq freq freq   freq dnf
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq     freq freq
CCSD         freq freq freq freq freq freq freq freq freq freq freq freq freq     freq freq
CCSD=FULL         freq         freq freq freq freq freq freq freq freq     freq freq
CCSD(T)         freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq
CCSD(T)=FULL         freq           freq freq 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ 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 freqR freqR freqR freqR freqR freqR     freqR
ROHF                 freq
density functional BLYP                 freqR
B1B95 freq freq             freqR
B3LYP freqR freqR freqR freqR freqR freqR     freqR
B3LYPultrafine                 freqR
B3PW91                 freqR
mPW1PW91                 freqR
M06-2X                 freqR
PBEPBE                 freqR
PBEPBEultrafine                 freqR
PBE1PBE                 freqR
HSEh1PBE                 freqR
TPSSh                 freqR
wB97X-D freqR freqR freqR freqR freqR freqR     freqR
B97D3                 freqR
Moller Plesset perturbation MP2 freqR freqR freqR freqR freqR freqR     freqR
MP2=FULL                 freqR
ROMP2                 freq
B2PLYP                 freqR
B2PLYP=FULL                 freqR
B2PLYP=FULLultrafine                 freqR
Configuration interaction CID                 freq
CISD                 freq
Quadratic configuration interaction QCISD                 freq
QCISD(T)                 freq
QCISD(T)=FULL                 freq
Coupled Cluster CCD                 freq
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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