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Calculated Frequencies for HCNO (fulminic acid) 1Σ C∞v

19 07 18 15 43
InChI=1S/CHNO/c1-2-3/h1H INChIKey=UXKUODQYLDZXDL-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode 6.


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
PM6 freq
composite G2 freq
G3 freq
G3B3 freq
G3MP2 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pCVTZ 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
density functional LSDA freq2 freq freq freq freq2 freq freq freq2 freq freq2   freq freq2 freq2   freq2 freq   freq      
BLYP freq2R freqR freqR freqR freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R   freq2R freq2R   freq   freq2R freq2R
B1B95 freq2R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freq   freqR freqR
B3LYP freq2R 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 freq2R freq freq freq freq freq freq freq freqR freqR freqR freqR freq freq   freqR freqR   freq   freqR freqR
mPW1PW91 freq2R 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 freq2R freqR freqR freqR freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R   freq2R freq2R   freq   freq2R freq2R
PBEPBEultrafine   freqR     freq2R freq2R freq2R freq2R   freq2R freq2R freq2R freq2R freq2R   freq2R freq2R       freq2R freq2R
PBE1PBE freq2R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR       freqR freqR
HSEh1PBE freq2R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR       freqR freqR
TPSSh freq2R freqR freqR freqR freq2R freq2R freqR freq2R freqR freq2R freqR freqR freq2R freq2R freq2R freq2R freq2R freqR     freq2R freq2R
wB97X-D freq2R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR     freqR freqR
B97D3 freq2R freqR freqR freqR freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R     freq2R freq2R
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 aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq2R freqR freqR freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq   freq2R freq2R
MP2=FULL freq2R freqR freqR freq2R freq2R freq2R freq2R freq2R freq2R freqR freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq2R freq   freq2R freq2R
MP3         freq   freq         freq freq freq                
MP3=FULL         freq   freq         freq freq freq                
MP4   freq2     freq2       freq2     freq2 freq2 freq2   freq2 freq2     freq2    
MP4=FULL   freq2     freq2       freq2       freq2 freq2   freq2 freq2     freq2    
B2PLYP freq2R freqR freqR freqR freq2R freq2R freq2R freq2R freq2R freq2R freqR freq2R freq2R freq2R   freq2R freq2R       freq2R freq2R
B2PLYP=FULL freq2R freqR freqR freqR freq2R freq2R freq2R freq2R freq2R freqR freqR freq2R freq2R freq2R   freq2R freq2R       freq2R freqR
B2PLYP=FULLultrafine freq2R freqR freqR freqR freq2R freq2R freq2R freq2R freq2R freqR freqR freq2R freq2R freq2R   freq2R freq2R       freq2R 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 aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD freq freq freq freq2 freq2 freq2 freq2 freq freq freq freq freq freq2 freq   freq freq   freq dnf freq freq
QCISD(T)         freq2     freq2     freq2 freq2 freq2 freq2   freq2 freq2     freq freq2 freq2
QCISD(T)=FULL         freq2   freq2           freq2 freq2   freq2 freq2          
QCISD(TQ)         freq2   freq2           freq2 freq2   freq2            
QCISD(TQ)=FULL         freq2   freq2           freq2 freq2   freq2 dnf          
Coupled Cluster CCD freq freq freq freq freq freq freq freq freq freq freq freq freq2 freq   freq freq          
CCSD         dnf freq dnf freq dnf freq freq freq freq2 freq freq freq freq       freq freq
CCSD=FULL         freq         freq freq freq freq2 freq freq freq freq       freq freq
CCSD(T)         freq2 freq2 freq2 freq2 freq2 freq2 freq2 freq2 freq2 freq2 freq2 freq2 freq2 freq2 freq freq freq2 freq2
CCSD(T)=FULL         freq2           freq freq2 freq2 freq2 freq2 freq2 freq2 freq   freq freq2 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 aug-cc-pCVTZ 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
density functional BLYP                 freq2R
B1B95 freq freq             freqR
B3LYP freqR freqR freqR freqR freqR freqR     freqR
B3LYPultrafine                 freqR
B3PW91                 freqR
mPW1PW91                 freqR
M06-2X                 freqR
PBEPBE                 freq2R
PBEPBEultrafine                 freq2R
PBE1PBE                 freqR
HSEh1PBE                 freqR
TPSSh                 freq2R
wB97X-D freqR freqR freqR freqR freqR freqR     freqR
B97D3                 freq2R
Moller Plesset perturbation MP2 freq2R freq2R freq2R freq2R freq2R freq2R     freq2R
MP2=FULL                 freq2R
B2PLYP                 freq2R
B2PLYP=FULL                 freq2R
B2PLYP=FULLultrafine                 freq2R
Configuration interaction CID                 freq
CISD                 freq
Quadratic configuration interaction QCISD                 freq
QCISD(T)                 freq2
Coupled Cluster CCSD                 freq
CCSD=FULL                 freq
CCSD(T)                 freq2
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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