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Calculated Frequencies for CH2Cl (chloromethyl radical) 2A' Cs

19 07 18 15 43
InChI=1S/CH2Cl/c1-2/h1H2 INChIKey=WBLIXGSTEMXDSM-UHFFFAOYSA-N

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


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 cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF freqR freqR freqR freqR freq freqR freqR freqR freqR freqR freqR freq freqR freqR freqR freqR freqR freqR freq freq   freqR freqR
ROHF   freq 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     freq      
BLYP freq freq freq freq freq freq freq freq dnf freq freqR freqR freq freq   freqR freqR     freq   freqR freqR
B1B95 freq freq freq freq dnf dnf freq freq freq freq dnf freqR freq freq   freq freq     freq   freqR freqR
B3LYP freq freq freq freq freq freq freq freq freq freq freqR freq freq freq freq freq freq freq freq freq   freqR freqR
B3LYPultrafine   freqR     freq freqR freqR freqR   freqR freqR freqR freqR freqR   freqR freq         freqR freqR
B3PW91 freq freq freq freq freq freq freq freq freq freq freqR freqR freq freq   freqR freqR     freq   freqR freqR
mPW1PW91 freq freq freq freq freq freq freq freq freq freq freqR freqR freq freq   freq freq     freq   freqR freqR
M06-2X freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR     freq   freqR freqR
PBEPBE freq freq freq freq freq freq freq freq freq freq freqR freqR freq freq   freq freq   freq 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     freq   freqR freqR
TPSSh freqR freqR freqR freqR freq freqR freq freqR freqR freqR freqR freqR freqR freq 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 freq1R 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(D+d)Z cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq freq freq freq freq freq freqR freq freq freq freq freq   dnf freq freq   freqR freqR
MP2=FULL freq freq freq freq freq freq freq freq freq freq freqR freqR freq freq freq freq freq dnf freq freq   freqR freqR
ROMP2 freq freq 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   dnf freq freq dnf   freq freq     freq   freq freq
MP4=FULL   freq     freq       freq   freq   freq freq   freq dnf         freq freq
B2PLYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq   freqR freqR         freqR freqR
B2PLYP=FULL freqR freq freqR freqR freq freqR freq 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(D+d)Z cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq dnf freq freq freq freq freq freq freq freq freq freq freq   freq dnf   freq freq   freq freq
QCISD(T)         freq     freq     freq freq freq freq   freq freq         freq freq
QCISD(T)=FULL         freq   dnf       freq   freq freq freq freq dnf freq       freq freq
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq freq freq freq freq   freq dnf   freq freq   freq freq
CCSD         freq freq freq freq freq freq freq freq freq freq   freq freq         freq freq
CCSD=FULL         freq         freq freq freq freq freq dnf freq           freq freq
CCSD(T)         freq freq freq freq freq freq dnf freq freq dnf dnf freq dnf dnf freq     freq freq
CCSD(T)=FULL         freq           freq freq freq freq dnf freq freq   freq freq freq dnf  
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(D+d)Z cc-pV(T+d)Z 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
ROHF                 freq
density functional BLYP                 freqR
B1B95                 freqR
B3LYP freq freq freq freq freq freq     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 freq freq freq freq freq freq     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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