return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies

Calculated Frequencies for HO2CCHNH2CH2OH (Serine) 1A C1

19 07 18 15 43
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 INChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-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 freq
G4 freq
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 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 freq freq      
B1B95 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 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 freq    
M06-2X freq freq freq freq freq freq freq freq freq freq freqR freq freq freq freq    
PBEPBE freq freq freq freq freq freq freq freq freq freq   freq freq freq freq    
PBEPBEultrafine         freq               freq freq freq    
PBE1PBE freq freq freq freq freq freq freq freq freq freq   freq freq freq freq    
HSEh1PBE freq freq freq freq freq freq   freq freq freq   freq freq freq freq    
TPSSh   freq freq freq freq freq freq freq   freq     freq freq freq    
wB97X-D     freq   freq   freq   freq     freq freq freq   freq  
B97D3   freq     freq1   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 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 freq freq    
MP3         freq   freq                    
MP3=FULL         freq   freq                    
MP4   dnf     dnf             dnf dnf dnf      
MP4=FULL   freq     dnf               dnf dnf      
B2PLYP freq freq freq freq freq freq freq freq freq freq   freq freq freq freq    
B2PLYP=FULL freq freq freq freq freq freq freq freq freq freq   freq freq freq freq    
B2PLYP=FULLultrafine         freqR               freqR freqR   freq  
Configuration interaction CID   freq freq freq freq                        
CISD   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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq   freq freq freq   freq     freq    
QCISD(T)         dnf                        
Coupled Cluster CCD   freq freq freq freq freq   freq freq freq   freq freq   freq    
CCSD         freq                        
CCSD=FULL         freq             freq freq dnf dnf    
CCSD(T)         dnf                        
CCSD(T)=FULL         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) 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 freq freq freq freq freq     freq
density functional 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.
Browse
PreviousNext