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Calculated Frequencies for LiS (Lithium monosulfide) 2Π C∞v

19 07 18 15 43
InChI=1S/Li.S INChIKey=JDZCKJOXGCMJGS-UHFFFAOYSA-N


Click on an entry for details. A subscript indicates the number of imaginary frequencies.
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 497
PM3 456
PM6 608
composite G2 571
G3 571
G3B3 569
G4 574
CBS-Q 571

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 aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
hartree fock HF 779 566 570 539 572 572 563 576 576 581   569 577 585 583 567 581 582 585 582 585 581
ROHF   567 571 541 574 574 565 577 577     570 578 586 584 569 583 583 586 583 586  
density functional LSDA 769 571 571 547 574 574 563 578 578 583   571 576 587   578 586   587 586 589  
BLYP 745 560 559 532 557 557 544 556 556 560   550 564 563         564 562 566  
B1B95 763   581   578 578 10459i1 576 576 584   572 578 583   dnf     589   2136i1  
B3LYP 764 570 569 542 569 569 558 570 570 574   564 575 578 578 564 576 576 578 576 580  
B3LYPultrafine   569     567 567 556 568       562 574 577   563 575   578 576 580  
B3PW91 759 563 564 536 567 567 558 571 571 573   562 571 578         578 577 580  
mPW1PW91 763 567 568 540 570 570 561 575 575 577   567 575 582   567 581   583 581 584  
M06-2X 764 579 597 557 584 584 576 570 570 578 583R 575 590 574   578 573   575 573 576  
PBEPBE 747 561 561 533 561 561 550 564 564 568   557 567 572   558 571   572 571 574  
PBEPBEultrafine   560     558 558 548 561       554 564 569   555 568   572 571 574  
PBE1PBE 767   571 542 573 573 564 578 578 580   570 577 585   570 584   586 584 587  
HSEh1PBE 767 570 571 542 571 571   575 575 578   568 577 583   568 581   583 582 585  
TPSSh   561 563 535 567 567 558 574       563 571 581   563 579   581 579 582  
wB97X-D     557   559   552   551     552 552 554     550          
B97D3   542     542   531   539   544 536   546     545         547R
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 aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 786 560 568 529   583 571   587 577   566 571 576 575 549 569 572 577 569 578  
MP2=FULL 787 560 568 529 582 582 569 589 589 588   566 569 586 583 556 584 580 586 585 584  
ROMP2 790   569 530 584 584 572 588 588 578   567 572 577   549     577 570 579  
MP3         585   573         566 571 578         579 571 581  
MP3=FULL         584   571         566 570 587         588 587 586  
MP4   556     581       586     562 568 575   545 568   576 567 578  
MP4=FULL   556     580       589       566 585   548 583   586 584 583  
B2PLYP 770 569 573 539 576 576 565 579 579 578   568 576 581   562 576   581 577 582  
B2PLYP=FULL 770 569 572 539 576 576 565 580 580 581   568 575 584   564 581   584 582 584  
B2PLYP=FULLultrafine         575R               575R 583R     581          
Configuration interaction CID   558 568 526 583     589                     581 575 583  
CISD   555 566 523 581     588                     581 575 582  
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 aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   553 564 520 580 580 568 586 586 578   562 568 578   547 571   578 571 580  
QCISD(T)         578             560 566 575   543 567   575 567 577  
QCISD(T)=FULL         578   564           564 584 583 547 583 579        
QCISD(TQ)         578   566           566 575 574 543 567 571 576 567 577  
QCISD(TQ)=FULL         578   564           564 584 583 547 583 580 585 584 583  
Coupled Cluster CCD   557 567 525 583 583 571 589 589 579   564 570 579   549 572   579 572 581  
CCSD         580             563 569 578 578 548 571 575 578 572 580  
CCSD=FULL         580             563 567 587 586 552 587 584 588 588 586  
CCSD(T)         578             560 566 575 574 544 567 571 576 567 578  
CCSD(T)=FULL         578             560 565 584 583 547 583 580 585 584 583  
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 aug-cc-pV(T+d)Z cc-pCVTZ 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 526 555 527 554 547 557     588
density functional B3LYP 516 540 517 540 544 556     583
PBEPBE                 577
Moller Plesset perturbation MP2 513 547 513 556 545 548     581
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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