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Calculated Frequencies for NH2COOH (Carbamic acid) 1A' Cs

19 07 18 15 43
InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4) INChIKey=KXDHJXZQYSOELW-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 freq1
PM6 freq1
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-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF freq1 freq freq freq freq1 freq freq freq1 freq1 freq1   freq freq1 freq1 freq1 freq1 freq1
density functional LSDA freq1 freq freq freq freq1 freq freq freq freq freq   freq freq1 freq freq freq  
BLYP freq1 freq freq freq freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1      
B1B95 freq1 freq freq freq freq1 freq1 freq freq1 freq1 freq1   freq freq1 freq1 freq freq  
B3LYP freq1 freq freq freq freq1 freq1 freq freq1 freq1 freq1   freq freq1 freq1 freq freq  
B3LYPultrafine   freq     freq1 freq1 freq freq1       freq freq1 freq1 freq freq  
B3PW91 freq1 freq freq freq freq1 freq1 freq freq1 freq1 freq1   freq freq1 freq1      
mPW1PW91 freq1 freq freq freq freq1 freq1 freq freq1 freq1 freq1   freq freq1 freq1 freq freq1  
M06-2X freq1 freq freq freq freq1 freq1 freq1 freq1 freq1 freq1 freq1R freq freq1 freq1 freq freq1  
PBEPBE freq1 freq freq freq freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
PBEPBEultrafine   freq     freq1 freq1 freq1 freq1       freq1 freq1 freq1 freq1 freq1  
PBE1PBE freq1 freq freq freq freq1 freq1 freq freq1 freq1 freq1   freq freq1 freq1 freq freq1  
HSEh1PBE freq1 freq freq freq freq1 freq1   freq1 freq1 freq1   freq freq1 freq1 freq freq1  
TPSSh   freq freq freq freq1 freq1 freq1 freq1       freq1 freq1 freq1 freq1 freq1  
wB97X-D     freq   freq1   freq   freq1     freq freq freq1   freq1  
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq1 freq freq freq freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
MP2=FULL freq1 freq freq freq freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
MP3         freq1   freq1         freq1 freq1 freq1      
MP3=FULL         freq1   freq1         freq1 freq1 freq1      
MP4   freq     freq1       freq1     freq1 freq1 freq1 freq1 freq1  
MP4=FULL   freq     freq1       freq1       freq1 freq1 freq1 freq1  
B2PLYP freq1 freq freq freq freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
B2PLYP=FULL freq1 freq freq freq freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
B2PLYP=FULLultrafine         freq1R               freq1R freq1R   freq1  
Configuration interaction CID   freq freq freq freq1     freq1                  
CISD   freq freq freq 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-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
QCISD(T)         freq1             freq1 freq1   freq1 freq1  
QCISD(T)=FULL         freq1   freq1           freq1 freq1 freq1 freq1  
QCISD(TQ)         freq1               freq1 dnf dnf dnf  
QCISD(TQ)=FULL         freq1   dnf             dnf dnf    
Coupled Cluster CCD   freq freq freq freq1 freq1 freq1 freq1 freq1 freq1   freq1 freq1 freq1 freq1 freq1  
CCSD         freq1             freq1 freq1 freq1 freq1 freq1  
CCSD=FULL         freq1             freq1 freq1 freq1 freq1    
CCSD(T)         freq1             freq1 freq1 freq1 freq1 freq1  
CCSD(T)=FULL         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-pVDZ 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 freq freq1 freq freq1 freq freq     freq1
density functional B3LYP freq freq1 freq freq1 freq freq     freq1
PBEPBE                 freq1
Moller Plesset perturbation MP2 freq freq1 freq freq1 freq freq     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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