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Calculated Frequencies for LiCl (lithium chloride) 1Σ C∞v

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


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 584
PM6 635
composite G2 630
G3 630
G3B3 630
G3MP2 630R
G4 636
CBS-Q 630
molecular mechanics DREIDING 1189

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-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 808R 622 625 592 645R 630 622 641 640R 639 643 624R 629R 644R 642R 623R 641R 641R 644R 642R 625R   625R 641R
density functional LSDA 803 634 629 605 637 637 626 649 649 647   633 633 654   641 653   652 651 629 657    
BLYP 781 623 620 593 621 622 606 625 624 625 625R 613 622 628   610 626   628 626 615 631 612R 625R
B1B95 795 dnf dnf 583 626 626 616 721 721 634 642R 623 627 642   dnf 42238i1   643 642 621 645 dnf 14995i1R
B3LYP 796 630 628 600 631 631 618 638 638 636 640 624 631 641 642 622 639 640 642 639 624 643 624R 638R
B3LYPultrafine   630     632 631 618 637   636R 639R 624 632 640   623 638   641 639 624 643 624R 638R
B3PW91 790 619 618 591 625 625 615 635 634 631 637R 618 622 638   618 636R   638 637 616 640 620R 636R
mPW1PW91 796 624 622 594 629 628 619 640 640 635 642R 623 626 643   621 641   643 642 620 645 624R 641R
M06-2X 786 603 615 584 629 629 623 657 657 647 643R 630 617 656   627 653   646 645 614 659 635R 643R
PBEPBE 786 621 617 592 622 622 609 630 630 628 633 617 621 634   615 633   635 633 615 637 617R 632R
PBEPBEultrafine   622     623 623 610 630   629R 633R 618 623 634   616 633   635 633 615 637 617R 632R
PBE1PBE 799 625 625 597 631 631 621 643 643 638 645R 626 629 646   626 645   647 645 623 649 628R 644R
HSEh1PBE 798 626 623 597 629 629 619 640 640 636 643R 624 628 644   624 642   644 643 622 646 627R 642R
TPSSh 785R 621 621 592 627 627 618 638 637R 631R 639R 622 625 641 640R 620 638 638R 640 638 618 642 621R 637R
wB97X-D 773R 603R 598R 574R 599R 599R 586R 614R 614R 612R 617R 590R 599R 618R 620R 590R 615R 619R 619 616     591R 615R
B97D3 766R 605R 608R 578R 610R 610R 595R 608R 608R 611R 609R 602R 612R 611R 611R 600R 609R 609R 612 609     599R 609R
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-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 817 617 626 583 636 638 629 654 654 635 629R 625 623 637 635 605 628 631 637 628 620 640 606R 628R
MP2=FULL 817 617 625 583 635 635 626 658 658 647 637R 625 623 647 643 620 643 642 648 644 621 646 661R 645R
MP3         638   638       632 626 625 640         640 632 622 643 608 631
MP3=FULL   617 626 583 636 636 627 661 661 651 641 626 625 650   620 647   651 648 623 649 671 649
MP4   615     635     654 654   628 623 622 637   603 627   637 628 619 640 603 627
MP4=FULL   615     632       658   637   622 647   614 643   648 644 620 646 667 645
B2PLYP 805 628 630 596 635 635 624 647 647 639 639R 628 631 644   620 638   644 639 625 646 621R 638R
B2PLYP=FULL 805 628 630 596 635 635 623 648 648 642 642R 628 631 647   624 643   647 643 626 648 638R 643R
B2PLYP=FULLultrafine 806R 628R 631R 596R 635R 635R 624R 648R 648R 642R 642R 628R 631R 646R   625R 643R   647 643     638R 643R
Configuration interaction CID   617 625 583 638     656     636   626 642         642 635 623 644 612 635
CID=FULL                                           652    
CISD   615 624 581 637     655     635   625 642         642 635 622 644 611 634
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-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   614 623 580 636 635 627 654 654 636 632 624 623 639   606 631   639 631 620 641 607 631
QCISD(T)         634     653     629 622 621 637   603 627   638 628 618 640 603 627
QCISD(T)=FULL         631   622       637   622 647 644 614 643 643 648 644 620 646 667 645
QCISD(TQ)         634   625           622 638 636 604 628 633            
QCISD(TQ)=FULL         632   622           622 648 645 615 644 dnf            
Coupled Cluster CCD   616 625 582 637 637 629 656 656 638 633 625 625 640   607 632   640 632 622 642 608 632
CCSD         635 635 627 654 654 637 632 624 623 639 639 606 631 636 639 632 620 642 607 631
CCSD=FULL         633         650 640 624 623 649 647 619 647 647 650 648 621 648 672 649
CCSD(T)         634 634 625 653 653 636 629 622 622 638 636 603 628 632 638 628 619 640 604 627
CCSD(T)=FULL         631           637 623 622 648 644 614 643 643 648 645 620 646 668 645
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-pCVDZ cc-pCVTZ daug-cc-pVDZ 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 567 604 585 617 620 618     649R
density functional BLYP                 636R
B1B95 563 610             649R
B3LYP 560 592 575 604 623 621     648R
B3LYPultrafine                 648R
B3PW91                 644R
mPW1PW91                 649R
M06-2X                 651R
PBEPBE                 642R
PBEPBEultrafine                 642R
PBE1PBE                 653R
HSEh1PBE                 650R
TPSSh                 645R
wB97X-D 565R 582R 576R 612R 593R 595R     627R
B97D3                 617R
Moller Plesset perturbation MP2 561 596 570 617 621 610     643R
MP2=FULL                 648R
MP3                 645
MP3=FULL                 651
MP4                 643
MP4=FULL                 648
B2PLYP                 650R
B2PLYP=FULL                 651R
B2PLYP=FULLultrafine                 651R
Configuration interaction CID                 647
CISD                 647
Quadratic configuration interaction QCISD                 644
QCISD(T)                 643
QCISD(T)=FULL                 648
Coupled Cluster CCD                 645
CCSD                 645
CCSD=FULL                 650
CCSD(T)                 643
CCSD(T)=FULL                 648
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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