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Calculated Frequencies for Mg2 (Magnesium diatomic) 1Σg D∞h

19 07 18 15 43
InChI=1S/2Mg INChIKey=HZZOEADXZLYIHG-UHFFFAOYSA-N


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An R subscript indicates raman activity data is available.
For a comparison of experimental versus calculated see section IV.C.1 Compare vibrational frequencies
Vibrational frequency in cm-1 (unscaled)
Methods with predefined basis sets
semi-empirical AM1 dnf
PM6 554
composite G2 374
G3 4
G3B3 44
G4 55
CBS-Q 374

Vibrational frequency in cm-1 (unscaled)
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 aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 225 383 381 371 374 374 372 dnf 4 374 dnf 3 2 3 3 2 3 dnf   3
density functional LSDA 342 153 153 116 121 121 121 120 120 126   108 120 120   120 120   120  
BLYP 309 37 100 32 49 49 49 50 50 62   dnf 50 49   51        
B1B95 296   101 63 72 73 73 71 71 77   36 71 69   71 69   69  
B3LYP 299 40 90 31 44 44 44 45 45 55 47 1 46 44 44 47 46 44    
B3LYPultrafine         45             3 47 45   48 45      
B3PW91 309 63 118 77 87 87 87 85 85 90   55 86 85   87        
mPW1PW91 153 65 118 79 90 90 90 88 88 93   59 89 88   90 88   88  
M06-2X 287 49 106 53 76 76 75 74 74 86 70R 12 69 64   70 63      
PBEPBE 326 90 137 96 104 104 104 103 103 108 103 77 104 102   104 102   102  
PBEPBEultrafine         105             78 104 102   105 102      
PBE1PBE 311   122 82 93 93 93 91 91 95   62 92 91   93 91      
HSEh1PBE 310 67 123 82 92 92   90 90 96   63 92 90   92 90      
TPSSh   68 112 79 94 94 93 92   95   59 94 93   94 93      
wB97X-D     101   46   45   46     44 45 46     46      
B97D3   88     97   97   97   98 81   98     98     104R
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 aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 222 343 22 328 22 340 24 28 28 341   8 21 42 46 28 42 46 42  
MP2=FULL 232 344 42 20 24 24 346 31 31 60   8 22 60 59 30 65 59    
MP3         28   29         11 22 48            
MP3=FULL         28   30         12 22 65            
MP4   30     245     31 31     12 19 50   31 50      
MP4=FULL   31     26       34       19 68   32 73      
B2PLYP         28                 36            
B2PLYP=FULLultrafine         28R               27R 45R     47      
Configuration interaction CID   28 27 14 16     18                        
CISD   28 28 14 15     17                        
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 aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   293 31 12 314 14 dnf dnf 15 24   11 15 23   19 26   23  
QCISD(T)         16     21       11 17 41   25 42      
Coupled Cluster CCD   27 31 13 328 15 16 dnf 15 26   11 15 25 29 20 28 29    
CCSD         315     15       11 15 23 27 19 26 28    
CCSD=FULL         18             11 17 45 34 23 52 37    
CCSD(T)         16 294   21     41 11 17 41 44 25 38 47 41  
CCSD(T)=FULL         18             12 19   61 27 67 62    
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 aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ

Vibrational frequency in cm-1 (unscaled)
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 dnf 3 3 3 2 dnf     2
density functional B1B95 66 75              
B3LYP 37 46 37 47 43 31     42
PBEPBE                 100
Moller Plesset perturbation MP2 17 27 dnf 32 dnf 19     33
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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