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Calculated Frequencies for INO (Nitrosyl iodide) 1A' Cs

19 07 18 15 43
InChI=1S/INO/c1-2-3 INChIKey=VBAXOVGEFYCYMW-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 PM6 freq

Methods with standard basis sets
STO-3G 3-21G 3-21G*
hartree fock HF freq freq freq
density functional LSDA freq freq freq
BLYP freq freq freq
B1B95 freq   freq
B3LYP freq freq freq
B3LYPultrafine   freq  
B3PW91 freq freq freq
mPW1PW91 freq freq freq
M06-2X freq freq freq
PBEPBE freq freq freq
PBEPBEultrafine   freq  
PBE1PBE freq   freq
HSEh1PBE freq freq freq
TPSSh freq freq freq
wB97X-D freq freq freq
B97D3 freq freq freq
STO-3G 3-21G 3-21G*
Moller Plesset perturbation MP2 freq freq freq
MP2=FULL freq freq freq
MP3=FULL   freq freq
MP4   freq  
MP4=FULL   freq  
B2PLYP freq freq freq
B2PLYP=FULL freq freq freq
B2PLYP=FULLultrafine freq freq freq
Configuration interaction CID   freq freq
CISD   freq freq
STO-3G 3-21G 3-21G*
Quadratic configuration interaction QCISD   freq freq
Coupled Cluster CCD   freq freq
STO-3G 3-21G 3-21G*

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
density functional LSDA                 freq
BLYP                 freq
B1B95                 freq
B3LYP freq   freq   freq freq     freq
B3LYPultrafine                 freq
B3PW91                 freq
mPW1PW91                 freq
M06-2X                 freq
PBEPBE                 freq
PBEPBEultrafine                 freq
PBE1PBE                 freq
HSEh1PBE                 freq
TPSSh                 freq
wB97X-D freq   freq   freq freq     freq
B97D3                 freq
Moller Plesset perturbation MP2 freq   freq   freq freq     freq
MP2=FULL                 freq
MP3                 freq
MP3=FULL                 freq
MP4                 freq
MP4=FULL                 freq
B2PLYP                 freq
B2PLYP=FULL                 freq
B2PLYP=FULLultrafine                 freq
Configuration interaction CID                 freq
CISD                 freq
Quadratic configuration interaction QCISD                 freq
QCISD(T)                 freq
QCISD(T)=FULL                 freq
QCISD(TQ)                 dnf
QCISD(TQ)=FULL                 dnf
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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