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Calculated Frequencies for CH2NN (diazomethane) 1A1 C2v

19 07 18 15 43
InChI=1S/CH2N2/c1-3-2/h1H2 INChIKey=YXHKONLOYHBTNS-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
composite G4 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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq
density functional BLYP freq freq freq freq freq freq freq freq freq 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 freq freq freq freq   freq freq freq freq freq freq        
B3LYPultrafine         freq   freq             freq   freq          
B3PW91 freq freq freq freq freq freq freq freq freq freq     freq freq     freq        
mPW1PW91 freq freq freq freq freq freq freq freq freq freq     freq freq     freq        
M06-2X     freq   freq           freqR                    
PBEPBE freq freq freq freq freq freq freq freq freq freq     freq freq     freq        
PBEPBEultrafine         freq                                
PBE1PBE         freq                                
TPSSh         freq   freq     freq       freq              
wB97X-D     freq   freq   freq   freq     freq freq freq   freq          
B97D3   freq     freq   freq   freq   freq freq   freq   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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq1 freq   freq1 freq freq   freq1 freq freq freq freq freq freq freq    
MP2=FULL freq freq freq freq freq1 freq freq freq freq freq     freq freq     freq freq freq    
MP3         freq                                
MP3=FULL         freq   freq                            
MP4 freq freq     freq       freq freq                      
B2PLYP         freq                 freq   freq          
B2PLYP=FULLultrafine         freqR               freqR freqR   freq       freq  
Configuration interaction CID   freq     freq         freq                      
CISD   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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD freq freq   freq freq freq freq freq freq freq     freq freq     freq        
QCISD(T)         freq       freq                        
Coupled Cluster CCD freq freq   freq freq freq freq freq freq freq     freq freq     freq        
CCSD         freq       freq                        
CCSD(T)         freq       freq       freq freq freq freq   freq freq    
CCSD(T)=FULL         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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ 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 B1B95 freq freq              
B3LYP freq freq freq freq freq freq     freq
PBEPBE                 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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