return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies

Calculated Frequencies for CH2Br2 (dibromomethane) 1A1 C2v

19 07 18 15 43
InChI=1S/CH2Br2/c2-1-3/h1H2 INChIKey=FJBFPHVGVWTDIP-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 freqR
G3 freqR
G3B3 freq
G3MP2 freqR
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 freqR freqR freqR freqR freq freqR freq freqR freqR freqR freqR freq freqR freqR freqR freqR freqR freqR freqR freqR
density functional LSDA   freq freq     freq freq   freq freq     freq freq   freq        
BLYP freqR freq freq freq freq freq freq freq freq freq freqR freqR freq freq   freq freqR   freqR freqR
B1B95 freq freq freq freq freq freq freq freq freq freq freqR freqR freq freq   freq freqR   freqR freqR
B3LYP freq freq freq freq freq freq freq freq freq freq freqR freq freq freq freqR freq freq freqR freqR freqR
B3LYPultrafine   freqR     freqR freqR freqR freqR   freqR freqR freqR freqR freqR   freqR freq   freqR freqR
B3PW91 freqR freq freq freq freq freq freq freq freq freq freqR freqR freq freq   freq freqR   freqR freqR
mPW1PW91 freq freq freq freq freq freq freq freq freq freq freqR freqR freq freq   freq freqR   freqR freqR
M06-2X freqR freqR freqR freqR freq freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freqR freqR
PBEPBE freqR freq freq freq freq freq freq freq freq freq freqR freqR freq freq   freq freqR   freqR freqR
PBEPBEultrafine   freqR     freq freqR freqR freqR   freqR freqR freqR freqR freqR   freqR freqR   freqR freqR
PBE1PBE freqR freqR freqR freqR freq freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR   freqR freqR
HSEh1PBE freqR freqR freqR freqR freqR freqR freq freqR freqR freqR freqR freqR freqR freqR   freqR freqR   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 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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freqR freq freq freq freq freq   freq freq freq freqR freq freq freq freqR freq freqR freqR freqR freqR
MP2=FULL freq freq freq freq freq freq freq freq freq freq freqR freqR freq freq freqR freqR freqR freqR freqR freqR
MP3         freq   freq       freq freq freq freq         freq freq
MP3=FULL         freq   freq                          
MP4   freq     freq       freq   freq freq dnf freq   freq freq   freq  
MP4=FULL   freq     freq       freq   freq   freq freq   freq dnf   freq  
B2PLYP freqR freqR freqR freqR freq freqR freq freqR freq freqR freqR freqR freqR freq   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 freq
CISD   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
Quadratic configuration interaction QCISD   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  
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  
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 dnf
CCSD(T)=FULL         freq           freq dnf freq freq   freq   dnf dnf 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 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
density functional LSDA             freqR    
BLYP             freqR   freqR
B1B95 freq           freqR   freqR
B3LYP freq   freq   freq freq freqR   freqR
B3LYPultrafine             freqR   freqR
B3PW91             freqR   freqR
mPW1PW91             freqR   freqR
M06-2X             freqR   freqR
PBEPBE             freqR   freqR
PBEPBEultrafine             freqR   freqR
PBE1PBE             freqR   freqR
HSEh1PBE             freqR   freqR
TPSSh             freqR   freqR
wB97X-D freqR   freqR   freqR freqR freqR   freqR
B97D3             freqR   freqR
Moller Plesset perturbation MP2 freq   freq   freq freq freqR   freqR
MP2=FULL             freqR   freqR
MP3             freq   freq
MP4             freq   freq
MP4=FULL             freq   freq
B2PLYP             freqR   freqR
B2PLYP=FULL             freqR   freqR
B2PLYP=FULLultrafine             freqR   freqR
Configuration interaction CID             freq   freq
CISD             freq   freq
Quadratic configuration interaction QCISD             freq   freq
QCISD(T)             freq   freq
QCISD(T)=FULL             freq    
Coupled Cluster CCD             freq   freq
CCSD             freq   freq
CCSD=FULL             freq    
CCSD(T)             freq   freq
CCSD(T)=FULL             freq   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.
Browse
PreviousNext