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Calculated Frequencies for H2OH2O (water dimer) 1A' Cs

19 07 18 15 43
InChI=1S/H4O2/c1-3-2/h1H,2H2 INChIKey=CIFBQZMBEZYWOK-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
composite G2 freq
G3 freq
G3B3 freq1
G3MP2 freq
G4 freq1
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF freq freq freq dnf freq freq freq dnf dnf freq freq freq freq freq dnf freq dnf freq freq   freq
density functional LSDA freq freq1 freq1 freq1 freq1 freq1 freq freq1 freq1 freq1     freq freq1 freq   freq freq   freq  
BLYP freq freq1 freq1 freq freq1 freq1 freq freq1 freq1 freq1     freq freq1 freq   freq freq      
B1B95 freq freq freq freq freq freq freq freq freq freq     freq freq freq   freq freq   freq  
B3LYP freq freq freq freq freq1 freq freq freq1 freq1 freq1   freq freq freq1 freq freq freq freq freq    
B3LYPultrafine   freq     freq1 freq1 freq freq1       freq freq freq1 freq   freq freq      
B3PW91 freq freq freq dnf freq freq dnf dnf freq freq     dnf freq freq   dnf freq      
mPW1PW91 freq freq freq dnf freq freq dnf dnf dnf freq     dnf dnf freq   dnf dnf      
M06-2X freq1 freq freq freq freq freq freq freq freq freq dnf   freq freq freq   freq freq      
PBEPBE freq freq freq freq freq1 freq1 freq freq1 freq1 freq1   freq freq freq freq   freq freq      
PBEPBEultrafine   freq     freq1 freq1 freq freq1       freq freq freq1 freq   freq freq      
PBE1PBE freq freq freq freq freq freq1 freq freq freq freq     freq freq freq   freq freq      
HSEh1PBE freq freq freq freq freq freq   freq freq freq1     freq freq1 freq   freq freq      
TPSSh freq freq freq freq freq freq freq freq freq freq     freq freq freq freq freq freq freq    
wB97X-D freq freq freq freq freq1 freq1 freq freq freq freq1     freq freq freq freq freq freq freq    
B97D3         freq1   freq   freq1   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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq freq freq dnf freq freq   freq freq freq freq freq freq freq freq    
MP2=FULL freq freq freq freq freq freq dnf dnf freq freq     freq freq freq freq dnf freq dnf    
MP3         freq   freq           freq freq freq            
MP3=FULL   freq freq dnf freq freq freq dnf dnf freq     freq dnf 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 freq1     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 freq1     freq freqR freqR   freq dnf      
Configuration interaction CID   freq freq freq dnf     dnf                          
CISD   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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z 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   dnf             freq freq freq freq freq dnf    
QCISD(TQ)         freq   dnf             freq dnf dnf freq dnf dnf    
QCISD(TQ)=FULL         freq   freq             freq dnf dnf freq dnf dnf    
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq     freq freq freq   freq freq      
CCSD         freq         freq     dnf dnf freq   dnf dnf dnf    
CCSD=FULL         freq         freq     freq freq freq freq freq freq dnf    
CCSD(T)   freq     freq freq freq freq       freq dnf freq freq dnf freq freq freq    
CCSD(T)=FULL         freq               freq freq dnf   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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z 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 dnf dnf dnf dnf freq     freq
density functional B1B95 freq freq              
B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
wB97X-D freq freq freq freq1 freq freq      
Moller Plesset perturbation MP2 dnf freq freq freq freq dnf     freq

Counterpoise corrected calculations (select basis sets)
3-21G 6-31G* 6-31+G** 6-311+G(3df,2pd) aug-cc-pVTZ
hartree fock HF_cp_opt freq freq freq freq freq
density functional B3LYP_cp_opt freq freq freq freq freq
B3LYPultrafine_cp_opt freq freq freq freq freq
PBEPBE_cp_opt freq freq freq freq freq
PBEPBEultrafine_cp_opt freq freq freq freq freq
Moller Plesset perturbation MP2_cp_opt freq freq freq freq freq
Coupled Cluster CCSD(T)_cp_opt dnf freq freq freq dnf
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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