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Calculated Frequencies for NH4 (Ammonium radical) 2A1 Td

19 07 18 15 43
InChI=1S/H4N/h1H4 INChIKey=


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 freqR
PM3 freqR
PM6 freq
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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF freq3R freq3R freq3R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
ROHF   freq3 freq3 freq freq freq freq freq freq   freq freq freq freq freq freq freq freq freq freq
density functional BLYP freq3R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freqR freqR
B1B95 freq3R freq3R freq3R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freqR freqR
B3LYP freq3R freq3R freq3R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
B3LYPultrafine   freq3R     freqR freqR freqR freqR   freqR freqR freqR freqR freqR   freqR freqR   freqR freqR
B3PW91 freq3R freq3 freq3 freq freq freq freq freq freqR freqR freqR freqR freq freq   freqR freqR   freqR freqR
mPW1PW91 freq3R freq3R freq3R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freqR freqR
M06-2X freq3R freqR freqR freqR freqR freqR freqR freqR freq3R freqR freqR freqR freqR freq3R   freqR freqR   freqR freqR
PBEPBE freq3R freq3R freq3R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freqR freqR
PBEPBEultrafine   freq3R     freqR freqR freqR freqR   freqR freqR freqR freqR freqR   freqR freqR   freqR freqR
PBE1PBE freq3R freq3R freq3R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freqR freqR
HSEh1PBE freq3R freq3R freq3R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freqR freqR
TPSSh freq3R freq3R freq3R freqR freq3R freq3R freqR freqR freqR freq3R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
wB97X-D freq3R freq3R freq3R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR dnf freqR freqR
B97D3 freq3R freq3R freq3R freqR freq3R freq3R freqR freqR freqR freq3R 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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq3R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR
MP2=FULL freq3R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR freqR freqR freqR
ROMP2 freq3 freq3 freq3 freq freq freq freq freq freq freq freq freq freq freq   freq     freq freq
MP3         freq   freq       freq freq freq freq         freq freq
MP3=FULL   freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq   freq freq
MP4   freq     freq       freq   freq freq freq freq   freq freq   freq freq
MP4=FULL   freq     freq       freq   freq   freq freq   freq freq   freq freq
B2PLYP freq3R freq3R freq3R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freqR freqR
B2PLYP=FULL freq3R freq3R freq3R freqR freqR freqR freqR freqR dnf freqR freqR freqR freqR freqR   freqR freqR   freqR  
B2PLYP=FULLultrafine freq3R freq3R freq3R 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   freq3 freq3 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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq3 freq3 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 freq
Coupled Cluster CCD   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 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 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 freq3R freq3R freqR freqR freq3R freq3R     freqR
ROHF                 freq
density functional BLYP                 freqR
B1B95                 freqR
B3LYP freqR freq3R 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 freq3R freqR freqR freqR freqR     freqR
B97D3                 freqR
Moller Plesset perturbation MP2 freqR freqR freqR freqR freqR freqR     freqR
MP2=FULL                 freqR
ROMP2                 freq
MP3                 freq
MP3=FULL                 freq
MP4                 freq
MP4=FULL                 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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