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Calculated Frequencies for MgCl (magnesium monochloride) 2Σ C∞v

19 07 18 15 43
InChI=1S/ClH.Mg/h1H;/q;+1/p-1 INChIKey=FOSCDBCOYQJHPN-UHFFFAOYSA-M


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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 489
composite G4 449
molecular mechanics DREIDING 762

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   440 464 421 459 459 454 456   468 465 428   468           466
ROHF   441 465   459 459 455 456                        
density functional LSDA 546     420 454     447                        
BLYP   417 441 396 428 428 420 419                        
B1B95             dnf                 dnf        
B3LYP   429 453 409 443 443 436 435   449   415                
B3LYPultrafine                                 444      
B3PW91   429 453 413 447 447 442 441   453                    
mPW1PW91   432     450 450 445 445           456            
M06-2X     468   451           459R                  
PBEPBE                     440                  
PBE1PBE         451                              
HSEh1PBE   432     450   444             456            
TPSSh         440   435     447       447            
wB97X-D     451   447   443   443     428 443 449     445      
B97D3   399     405   399   400   411 376   413     410     414R
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   435 478 415 472 472 465 465   467   430     464     460    
MP2=FULL   435     474 474 467 466             479 444     479  
MP3=FULL         475   468                          
MP4         470     464           467            
B2PLYP         456                 458            
B2PLYP=FULLultrafine         456R               458R 461R     456      
Configuration interaction CID         472     466                        
CISD         471                              
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   430     469 470 463 463 463       466              
QCISD(T)         468     462                        
Coupled Cluster CCD         472     466                        
CCSD         470     464                        
CCSD(T)         469 469   462                        
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 404 454 402 449 448 437     465
density functional B1B95   437              
B3LYP 392 436 390 433 430 422     446
PBEPBE                 441
Moller Plesset perturbation MP2 399 449 395 453 443 432     462
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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