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Calculated Frequencies for ZnS (Zinc sulfide) 1Σ+ C∞v

19 07 18 15 43
InChI=1S/S.Zn INChIKey=WGPCGCOKHWGKJJ-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 365
composite G2 447
CBS-Q 443

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 daug-cc-pVTZ
hartree fock HF dnf 399 478 392 447 447 440 333 333 474   419 444 445   439 444   444
density functional LSDA dnf 616 616 480 519 519 487 398 398 554     495 492   489 491    
BLYP dnf 454 549 422 465 465 426 341 341 500     435 432          
B1B95 643   554 448 489 489 466 369 369 520     469 468   463 465    
B3LYP 643 448 548 426 470 470 439 349 349 502   433 447 445   440 443 444  
B3LYPultrafine         469                       441    
B3PW91 643 450 550 444 486 486 461 367 367 517     466 465          
mPW1PW91 648 449 549 446 489 489 466 371 371 519     470 469   464 467    
M06-2X     516               436R                
PBEPBE dnf 460 558 444 486 486 455 365 365 522     461 460   454 457    
PBE1PBE         490                            
TPSSh         490   467     523       469          
wB97X-D     568   496   473   382     472 473 479     478    
B97D3   438     461   431   339   431 427   436     434   433R
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   442 514 447 487 487 482 387 387 516   478              
MP2=FULL   443 508 449 490 490 483 388 388 515     486 487     485    
MP3         445                            
MP3=FULL         445   441                        
MP4   439     477       366         474          
B2PLYP                           463          
B2PLYP=FULLultrafine         476R               464R       460    
Configuration interaction CID   409 495 406 462     368                      
CISD   411 495 409 463     367                      
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   395 476 395 453 453 453 360 360 485     448 451   439 452    
QCISD(T)         454               450 452          
Coupled Cluster CCD   399 481 396 447 447 444 368 368 480     442 444   433 443    
CCSD         450               444 447          
CCSD(T)         456               451 453 456 439 450 456  
CCSD(T)=FULL                         452 456   440 457    
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 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 416   416   377 407     440
density functional B3LYP 426   426   392 424     439
PBEPBE                 454
Moller Plesset perturbation MP2 475   476   440 471     479
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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