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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 185
PM3 216
PM6 568
composite G2 132
G3 133
G3B3 66
G3MP2 31
G4 62
CBS-Q 131
molecular mechanics DREIDING 435

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) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ
hartree fock HF 1518 249 150 311 180 175 182 178 144 164 95 7 187 217 143 141 87 135 135 65 6 94 4 9 11 2 2 2   7
ROHF 38 39 22 33 40 34 35 33 21 7 2   10   30 25 12 15 13 11   7   2 2 2 1 1    
density functional LSDA 772 224 113 284 58 57 61 56 58 52     29 2 59 40 1 81 20 1 4 17   1 2          
BLYP 476 463 229 477 162 122 153 153 154 76     69 2 156 75   109 16   3 27 2 6 4 2        
B1B95 987 176 80 248 31 36 39 40 36 38 1 1 16 2 33 30 2 37 26 2 4 15   1 2 1        
B3LYP 852 317 103 297 47 45 43 49 43 106 18   61 81 54 48 6 62 49 5 4 38   1 2         1
B3LYPultrafine 25 65 3 4 39 9 16 9         11 2 11 31   15 41     1     1          
B3PW91 957 254 91 265 40 43 53 44 43 41 3   15 5 40 34   31 16   3 22   3 5          
mPW1PW91 1105 246 81 232 43 41 39 43 38 44 3   14 5 34 35   36 14   3 21   3 4          
M06-2X 365 91 92 88 74 23 25 22 21 25 1   23 2 20 27   23 22   4 2     2          
PBEPBE 573 356 148 321 72 73 84 85 84 56 22   36 93 89 45 2 101 26 2 6 19   1 1 1       2
PBEPBEultrafine 14 74 4 6 64 19 23 27   1     23 2 33 16   37 18   2 1 1   1 1        
PBE1PBE 320 36 37 78 55 12 17 17 12 14     13 2 12 10   15 11     1     2 2        
HSEh1PBE 333 249 38 91 49 15 40 19 14 15     13 2 12 46   15 12   4 1     1 1        
TPSSh 78 80 43 69 91 13 86 19 9 78     12 2 14 74 2 14 12 3   1         1 1    
wB97X-D 128 37 132 34 92 6 97 9 90 5     96 2 95 87 3 6 89 3     2              
B97D3 29 461 21 28 134 2 142 4 140       2 2 3 105   2 105                      
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) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ
Moller Plesset perturbation MP2 1176 307 137 374 144 81 102 149 75 65 1 1 209 107 61 58 20 64 47 18 5 33 1 4 6   1 1 3 5
MP2=FULL 541 252 108 246 88 77 79 85 73 48 1 1 50 3 52 48 25 37 39 22 4 24 1 4 7   1 1   6
ROMP2 62 16 15 36 12 12 13 11 10 11 1 1 11   14 9 2 12 1 2       2 3 3 1 1    
MP3 25 3 3 5 67 2 41 2 1 1 2 1 28 3 16 13 1 2 1 1 2 3 2 1 4 3 1 1    
MP3=FULL   44 20 31 87 10 107 10 8 10 1   24 3 17 19   7 7   2 3 2 1 3 1 1 1    
MP4 42 239 11 13 79 2 3 13 72 6 2 1 58 3 35 45 1 47 23 1   2   2 1   2 1    
MP4=FULL 23 122 11 9 36 2 2 2 37 2 5 1 4 6 36 30 2 50 27 2 3 5   4 4 2 2 1    
B2PLYP 237 80 42 73 74 6 11 14 11 9     10 2 9 62   10 10           1 1        
B2PLYP=FULL 232 91 37 71 7 6 11 15 12 9     9 2 9 5   10 5           2 1   3    
B2PLYP=FULLultrafine 152 58 27 52 30 5 8 14 11 6     9 2 8 5   8 4                      
Configuration interaction CID 35 134 69 134 56 2 2 55 2 7 5 1 2 6 3 5 1 1 1 1 4 6 2 4 7 2 1 1    
CISD 33 139 66 130 59   1 50 2 6 5 1 2 6 4 5 1 2 1 1 4 5 1 4 5 1 1 1    
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) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 49 330 81 218 56 65 59 46 37 22 2 2 34 2 17 17 2 15 15 2 4 6 1   2 1        
QCISD(T) 21 18 9 12 39 4 3 13 2 4     34 2 24 12   21 9     2   1     1      
QCISD(T)=FULL         12   8             2 6 4 3 11 5 2         1 2        
QCISD(TQ) 19 11 6 10 8 1 5 2 1 1         3 5   7 4                      
QCISD(TQ)=FULL         6   6               4 1   8                        
Coupled Cluster CCD 51 180 74 190 64 55 54 47 38 39 2 3 46 3 32 24 4 21 20 4 5 10 1 1 3 1 1 1    
CCSD 22 15 7 10 33 2 2 4 2 9 2 2 27 2 14 17 4 11 6 4   3 1     2 1 1    
CCSD=FULL 23 10 6 8 17 3 3 3 2 6 2 2 20 2 11 11 7 14 9 4   1     1 2 1 1    
CCSD(T) 19 27 9 11 36 7 8 13 3 2 1 3 32 2 26 13 4 32 9 5   5   2   2 1      
CCSD(T)=FULL 24 13 7 8 26 1 3 2   1     30 2 22 9 7 24 9 5   1   1 2 1        
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) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ

Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 2 2   7 386 190 293 154 346 353
ROHF 1 1     1 1 1   2 2
density functional LSDA         5   5 1 4 4
BLYP         10   10 1 9 10
B1B95         185 33 4   4 4
B3LYP       1 343 49 358 53 336 347
B3LYPultrafine         3   4   4 4
B3PW91         3   4   3 3
mPW1PW91         4   3   4 4
M06-2X         4   4   3 2
PBEPBE       2 5   6 1 6 7
PBEPBEultrafine         5   6 1 6 7
PBE1PBE         4   3   4 4
HSEh1PBE         4   4   4 4
TPSSh 1 1                
wB97X-D         38 4 43 4 43 41
Moller Plesset perturbation MP2 1 1 3 5 421 67 487 89 375 398
MP2=FULL 1 1   6 9 2 10 2 8 7
ROMP2 1 1     3 1 3 1 3 3
MP3 1 1     7 2 8 2 6 4
MP3=FULL 1 1                
MP4 2 1     15 3 16 3 12 13
MP4=FULL 2 1     13 3 14 3 10 11
B2PLYP         3   3   3 3
B2PLYP=FULL   3     1   1   1 1
Configuration interaction CID 1 1     8 1 8 2 6 5
CISD 1 1     8 1 8 2 7 5
Quadratic configuration interaction QCISD         11 3 11 3 9 9
QCISD(T) 1       11 1 12 2 10 10
QCISD(TQ)         7 1 10 2 9 9
Coupled Cluster CCD 1 1     11 3 10 4 9 9
CCSD 1 1     11 3 11 3 9 9
CCSD=FULL 1 1     9 3 9 3 7 7
CCSD(T) 1       11 1 11 2 10 10
CCSD(T)=FULL         11 1 11 2 10 10
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.