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Calculated Frequencies for NH2CN (cyanamide) 1A' Cs

19 07 18 15 43
InChI=1S/CH2N2/c2-1-3/h2H2 INChIKey=XZMCDFZZKTWFGF-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode 5.


Click on an entry for details.
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
PM6 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF freq     freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq
density functional LSDA       freq freq freq freq freq         freq freq   freq freq freq  
BLYP freq     freq freq freq freq freq freq freq     freq freq       freq  
B1B95 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  
mPW1PW91 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  
PBEPBEultrafine         freq                            
PBE1PBE         freq                            
HSEh1PBE   freq     freq   freq             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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 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  
MP3         freq                            
MP3=FULL         freq   freq                        
MP4 freq       freq       freq freq                  
B2PLYP         freq                 freq     freq    
B2PLYP=FULLultrafine         freqR               freqR freqR     freq    
Configuration interaction CID         freq         freq                  
CISD         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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD 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  
CCSD(T)         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 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 B3LYP   freq   freq         freq
PBEPBE                 freq
Moller Plesset perturbation MP2   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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