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Calculated Frequencies for MgS (magnesium sulfide) 1Σ C∞v

19 07 18 15 43
InChI=1S/Mg.S INChIKey=SMDQFHZIWNYSMR-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 PM6 504
composite G4 525
molecular mechanics DREIDING 1098

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 848 489 541 473 540 540 539 543 543 550 552 481 540 549 550   547 549 550 548
density functional LSDA 749 526 541 514 541 541 538 542 542 542     540 547   526        
BLYP   497 511 480 506 506 502 504 504 508           495        
B1B95 728   548 511 543 541 539 540 540 541     542 544   536        
B3LYP 710 507 526 491 523 523 519 521 521 525 527 491 523 527 527   525 526 528  
B3LYPultrafine         523                       526      
B3PW91   516 534 502 534 534 532 535 535 538           524        
mPW1PW91 789 519 538 505 539 539 537 540 540 543       545   529        
M06-2X     541   535           538R                  
PBEPBE   510 523 494 522 522 519 521 521 524 526   522 526   512     527  
PBEPBEultrafine         521                              
PBE1PBE         540                              
HSEh1PBE   515     536   534             541            
TPSSh         536   534     538       539            
wB97X-D     562   555   550   559     518 550 566     563      
B97D3   490     515   513   512   516 486   517     515     516R
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   536 562 522 562 562 556 554 554 559   517 559 561 562 541 556 560 562  
MP2=FULL   536     563 563 557 553 553           566 537     571  
MP3         525                              
MP3=FULL         526   523                          
MP4         547     539           541            
B2PLYP         535                 537            
B2PLYP=FULLultrafine         536R               534R 541R     538      
Configuration interaction CID         531     529                        
CISD         528                              
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   453     512 512 510 512 511       503 517         518  
QCISD(T)         517     515                        
Coupled Cluster CCD         520     517         512              
CCSD         515     513                        
CCSD(T)   475     522 522 519 520 520   519   513 523   498 518   524  
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 462 531 462 533 490 476     551
density functional B1B95   520              
B3LYP 482 517 480 517 501 494     527
PBEPBE                 526
Moller Plesset perturbation MP2 504 523 505 547 524 531     556
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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