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Calculated Frequencies for H2ONH3 (Water Ammonia Dimer) 1A' C1

19 07 18 15 43
InChI=1S/H5NO/c1-3-2/h2H,1H3 INChIKey=SPYQWCOYCDNQJZ-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
composite G4 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) 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   freq         freq freq         freq freq   freq
density functional BLYP         freq1                                
B1B95 freq freq   freq   freq       freq       freq freq   freq     freq  
B3LYP   dnf     dnf   dnf     freq1   dnf freq1     freq   dnf      
B3LYPultrafine   freq     freq   freq         freq     freq1     freq      
M06-2X     freq   freq1           freqR                    
PBEPBE   dnf     dnf   dnf         dnf           dnf      
PBEPBEultrafine   freq     freq1   freq         freq           freq      
PBE1PBE         freq1                                
HSEh1PBE   freq1     freq1   freq1               freq1            
TPSSh         freq1   freq     freq1         freq1            
wB97X-D     freq   freq   freq1   freq       freq freq1 freq     freq      
B97D3   freq     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) 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     freq1     freq       freq freq1         freq      
MP3             freq1                            
MP3=FULL         freq1   freq1                            
B2PLYP         freq1                   freq1            
B2PLYP=FULLultrafine         freqR                 freqR freq1R     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
Quadratic configuration interaction QCISD                           freq              
Coupled Cluster CCD                           freq              
CCSD(T)   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) 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 freq       freq
density functional B1B95 freq                
B3LYP       dnf freq       freq1
B3LYPultrafine       freq          
PBEPBE                 freq1
Moller Plesset perturbation MP2       freq freq       freq1

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
PBEPBEultrafine_cp_opt freq freq freq freq freq
Moller Plesset perturbation MP2_cp_opt freq freq freq freq dnf
Coupled Cluster CCSD(T)_cp_opt 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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