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Calculated Frequencies for Be(OH)2 (Beryllium hydroxide) 1A1 C2v

19 07 18 15 43
InChI=1S/Be.2H2O/h;2*1H2/q+2;;/p-2 INChIKey=


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 freq1
PM3 freq1
PM6 dnf
composite G2 freq1
G3 freq1
G3B3 freq1
G4 freq1
CBS-Q freq1

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 aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF freq2 freq freq dnf freq freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1    
density functional LSDA freq1 dnf dnf dnf dnf freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1    
BLYP freq1 freq1 freq1 freq2 freq1 freq1 freq1 freq1 freq1 freq1 freq1 dnf freq1 freq1    
B1B95 freq1 freq1 freq1 dnf freq1 freq1 freq1 freq1 freq1 freq1 freq1 dnf dnf freq1    
B3LYP freq1 freq1 freq1 dnf freq1 freq1 freq1 freq1 freq1 dnf freq1 freq1 freq1 freq1    
B3LYPultrafine   freq1     freq1 freq1 freq1 freq1   dnf freq1 freq1 freq1 freq1    
B3PW91 freq1 dnf dnf dnf freq1 freq1 freq1 freq1 freq1 dnf freq1 freq1 freq1 freq1    
mPW1PW91 freq1 dnf dnf dnf freq1 freq1 freq1 freq1 freq1 freq1 freq1 dnf freq1 freq1    
M06-2X freq1 freq freq dnf freq1 freq freq1 freq freq1 freq1 freq1R dnf freq1 freq1    
PBEPBE freq1 freq1 freq1 freq1 freq1 dnf freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1    
PBEPBEultrafine   freq1     freq1 dnf freq1 freq1   freq1 freq1 freq1 freq1 freq1    
PBE1PBE freq1 dnf dnf dnf freq1 freq1 freq1 freq1 freq1 freq1 freq1 dnf freq1 freq1    
HSEh1PBE freq1 dnf dnf dnf freq1 freq1 freq1 freq1 freq1 freq1 freq1 dnf freq1 freq1    
TPSSh freq1 freq1 freq1 dnf freq1 freq1 dnf freq1 freq1 freq1 freq1 freq1 freq1 freq1    
wB97X-D freq1 freq1 freq1 dnf freq1 freq1 freq1 freq1 freq1 dnf freq1 freq1 freq1 freq1    
B97D3 freq1 freq1 freq1 dnf freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1   freq1R
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 aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1    
MP2=FULL freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1    
MP3         freq1   freq1       freq1 freq1 freq1 freq1    
MP3=FULL   freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1    
MP4   freq1     freq1       freq1   freq1 freq1 freq1 freq1    
MP4=FULL   freq1     freq1       freq1   freq1   freq1 freq1    
B2PLYP freq1 freq1 freq1 dnf freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1    
B2PLYP=FULL freq1 freq1 freq1 dnf freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1    
B2PLYP=FULLultrafine freq1 freq1 freq1 dnf freq1R freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1R freq1R freq1  
Configuration interaction CID   freq1 freq1 freq1 freq1     freq1     freq1   freq1 freq1    
CISD   freq1 freq1 freq1 freq1     freq1     freq1   freq1 freq1    
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 aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1    
QCISD(T)         freq1     freq1     freq1 freq1 freq1 freq1    
QCISD(T)=FULL         freq1   freq1       freq1   freq1 freq1    
QCISD(TQ)         dnf   freq1           freq1 freq1    
QCISD(TQ)=FULL         freq1   freq1       dnf   freq1 freq1    
Coupled Cluster CCD   freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1    
CCSD         freq1 freq1 freq freq1 freq1 freq1 freq1 freq1 freq1 freq1    
CCSD=FULL         freq1         freq1 freq1 freq1 freq1 freq1    
CCSD(T)         freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1 freq1    
CCSD(T)=FULL         freq1           freq1 freq1 freq1 freq1    
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 aug-cc-pVTZ 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 dnf freq1 dnf freq1 dnf dnf     freq1
density functional LSDA                 freq1
BLYP                 freq1
B1B95                 freq1
B3LYP dnf freq1 dnf freq1 dnf dnf     freq1
B3LYPultrafine                 freq1
B3PW91                 freq1
mPW1PW91                 freq1
M06-2X                 freq
PBEPBE                 freq1
PBEPBEultrafine                 freq1
PBE1PBE                 freq1
HSEh1PBE                 freq1
TPSSh                 freq1
wB97X-D dnf freq1 dnf freq1 dnf dnf     freq1
B97D3                 freq1
Moller Plesset perturbation MP2 dnf freq1 freq1 freq1 freq1 freq1     freq1
MP2=FULL                 freq1
MP3                 freq1
MP3=FULL                 freq1
MP4                 freq1
MP4=FULL                 freq1
B2PLYP                 freq1
B2PLYP=FULL                 freq1
B2PLYP=FULLultrafine                 freq1
Configuration interaction CID                 freq1
CISD                 freq1
Quadratic configuration interaction QCISD                 freq1
QCISD(T)                 freq1
QCISD(T)=FULL                 freq1
QCISD(TQ)=FULL                 freq1
Coupled Cluster CCD                 freq1
CCSD                 freq1
CCSD=FULL                 freq1
CCSD(T)                 freq1
CCSD(T)=FULL                 freq1
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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