return to home page

XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

Bad Vibrational Frequency Predictions

The following tables list the number of molecules for a model chemistry with the following constaints:
The absolute value of the difference between the experimental and calculated frequencies is greater than 400 cm-1
OR
The ratio of the experimental and calculated freqeuncies is outside the range of 0.7 to 1.2

Click on an entry for the list of the molecules and the poorly predicted vibrational modes.


Methods with predefined basis sets
semi-empirical AM1 61
PM3 301
molecular mechanics DREIDING 580

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) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ
hartree fock HF 219 197 152 156 82 80 104 101 102 109 100 95 95 37 86 98 18 83  
ROHF   23       13 12 15 6     11 11            
density functional LSDA 207 164 125 146 68 67 65 82 65 66   70 58   58 4   44  
BLYP 224 179 107 172 53 59 64 57 66 64   84 55   49        
B1B95 186 155 105 136 52 62 55 63 59 58   63 55   44        
B3LYP 197 171 112 137 55 66 68 65 61 46 46 77 71 12 78   14    
B3LYPultrafine         58                            
B3PW91 187 154 118 140 61 64 75 64 57 55   60 54   45        
mPW1PW91 184 165 121 129 68 55 61 64 60 57   67 56   46        
PBEPBE 210 177 127 150 65 61 67 65 61 63 44 66 54   47        
PBEPBEultrafine         50                            
HSEh1PBE         107                            
Moller Plesset perturbation MP2 229 189 127 167 107 81 118 94 90 77   92 56   61 43   42  
MP2=FULL   136 52 69 78 79 82 91 86 24   61 43   26 8   37  
MP3         70                            
MP4   71     47     15                      
B2PLYP         80                            
Configuration interaction CID   53 39 35 49     36                      
CISD   55 38 29 49     23                      
Quadratic configuration interaction QCISD   172 41 51 45 62 49 50 43     40              
QCISD(T)         25 2 1 8       9 5            
Coupled Cluster CCD   73 47 50 64 37 22 39       39 14            
CCSD         26 1   5       1              
CCSD(T)         31 7 12 10       15 12   13 10   8  
CCSD(T)=FULL         11                           2

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 168 89 171 102 163 158
density functional B3LYP 163 51 159 74 167 169
Moller Plesset perturbation MP2 184 90 201 107 174 176
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.