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Calculated Frequencies for BH4 (borohydride) 2B2 C2v

19 07 18 15 43
InChI=1S/BH4/h1H4 INChIKey=RPHDAPRHVMJYOJ-UHFFFAOYSA-N


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
PM3 freq
PM6 freq1
composite G2 freq
G3 freq
G3B3 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 daug-cc-pVTZ
hartree fock HF freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq freq freq freq
ROHF   freq freq freq freq freq freq freq freq     freq freq freq freq freq freq freq  
density functional LSDA freq1 freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq    
BLYP freq1 freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq    
B1B95 freq1 freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq    
B3LYP freq1 freq freq freq freq freq freq freq freq freq   freq freq freq freq freq freq freq  
B3LYPultrafine   freq     freq freq freq freq       freq freq freq   freq freq    
B3PW91 freq1 freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq    
mPW1PW91 freq1 freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq    
M06-2X freq freq freq freq freq freq freq freq freq freq freqR freq freq freq   freq freq    
PBEPBE freq1 freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq    
PBEPBEultrafine   freq     freq freq freq freq       freq freq freq   freq freq    
PBE1PBE freq1 freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq    
HSEh1PBE freq1 freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq    
TPSSh freq1 freq freq freq freq freq freq freq freq freq   freq freq freq freq freq freq freq  
wB97X-D freq1 freq freq freq freq freq freq freq freq freq   freq freq freq freq freq freq freq  
B97D3                     freq               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-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq freq freq  
MP2=FULL freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq freq freq  
ROMP2 freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq      
MP3         freq   freq         freq freq freq          
MP3=FULL   freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq    
MP4   freq     freq       freq     freq freq freq   freq freq    
MP4=FULL   freq     freq       freq       freq freq   freq freq    
B2PLYP freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq    
B2PLYP=FULL freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq    
B2PLYP=FULLultrafine freq freq freq freq freqR freq freq freq freq freq   freq freqR freqR   freq freq    
Configuration interaction CID   freq freq freq freq     freq                      
CISD   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-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq    
QCISD(T)         freq     freq       freq freq freq   freq freq    
QCISD(T)=FULL         freq   freq           freq freq freq freq freq freq  
QCISD(TQ)         freq   freq           freq freq   freq freq dnf  
QCISD(TQ)=FULL         freq   freq           freq freq   freq freq dnf  
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq    
CCSD         freq         freq   freq freq freq freq freq freq freq  
CCSD=FULL         freq         freq   freq freq freq freq freq freq freq  
CCSD(T)         freq freq   freq       freq freq freq freq freq freq freq  
CCSD(T)=FULL         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-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 freq freq freq freq freq freq     freq
density functional B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
wB97X-D freq freq freq freq freq freq      
Moller Plesset perturbation MP2 freq freq freq freq freq 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.
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