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Calculated Frequencies for LiBr (Lithium Bromide) 1Σ C∞v

19 07 18 15 43
InChI=1S/BrH.Li/h1H;/q;+1/p-1 INChIKey=AMXOYNBUYSYVKV-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 625
PM6 524
composite G2 587R
G3 549R
G3B3 560
G3MP2 549R
G4 558
CBS-Q 580R

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-pVDZ daug-cc-pVTZ
hartree fock HF 770R 573R 606R 574R 587R 587R 554R 562R 562R 570R 560R 551R 556R 560R 560R 543R 559R 559R 545R 559R
density functional LSDA 754 585 617 593 599 599 565 576 576 584     566 576   565        
BLYP 743R 571R 598R 573R 579R 579R 541R 549R 549R 560R 544R 536R 549R 545R   534R 545R   533R 544R
B1B95 757R 600R 600R 576R 590R 590R dnf 556R dnf 566R 6464i1R 550R 557R 558R   546R 557R   566R 1820i1R
B3LYP 755R 578R 608R 580R 588R 588R 552R 560R 560R 571R 556R 547R 557R 557R 558R 544R 557R 557R 543R 556R
B3LYPultrafine   578R     588 588R 552R 560R   571R 556R 547R 557R 557R   544R 557   543R 556R
B3PW91 750R 570 598 572 583 583 549 558 558R 565R 555R 545R 552 555   541R 556R   541R 555R
mPW1PW91 754R 574R 603R 575R 586R 586R 552R 562R 562R 569R 559R 549R 555R 560R   544R 560R   544R 559R
M06-2X 731R 564R 619R 579R 583R 583R 556R 562R 562R 566R 560R 554R 563R 559R   552R 559R   550R 559R
PBEPBE 746R 571R 597R 573R 581R 581R 546R 555R 555R 563R 551R 542R 550R 552R   539R 552R   538R 551R
PBEPBEultrafine   571R     581 581R 546R 555R   563R 551R 542R 550R 552R   539R 552R   538R 551R
PBE1PBE 759R 605R 605R 578R 589R 589R 556R 565R 565R 573R 562R 552R 558R 563R   548R 563R   548R 562R
HSEh1PBE 756R 575R 604R 577R 588R 588R 555R 562R 562R 570R 559R 549R 557R 560R   546R 560R   546R 559R
TPSSh 749R 573R 599R 574R 583R 583R 550R 559R 559R 566R 556R 546R 553R 557R 556R 542R 557R 556R 542R 556R
wB97X-D 739R 561R 581R 562R 563R 563R 535R 539R 539R 544R 534R 527R 538R 536R 535R 521R 535R 535R 523R 535R
B97D3 727R 552R 584R 558R 567R 567R 530R 536R 536R 547R 531R 524R 536R 532R 533R 521R 532R 532R 520R 531R
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 776R 573R 603R 569R 581R 581R 547R 569R 569R 566R 554R 549R 557R 563R 564R 531R 558R 559R 531R 556R
MP2=FULL 776R 573R 604R 570R 582R 582R 548R 574R 574R 576R 562R 550R 557R 575R 576R 530R 575R 576R 555R 575R
MP3         582   582       555 550 558 563         532 558
MP3=FULL   572 604 569 583 583 549 576 576 578 563 550 558 575   527 576   557 576
MP4 767 571     581       570 566 553 548 556 562   530 556   529 555
MP4=FULL   571     582       574   560   556 573   524 574   553 574
B2PLYP 764R 579R 609R 578R 589R 589R 553R 567R 567R 572R 558R 551R 560R 562R   543R 560R   542R 559R
B2PLYP=FULL 764R 579R 609R 578R 589R 589R 554R 568R 568R 575R 561R 552R 560R 566R   543R 565R   549R 565R
B2PLYP=FULLultrafine 764R 579R 609R 578R 589R 589R 554R 568R 568R 575R 561R 552R 560R 566R   543R 565R   549R 565R
Configuration interaction CID   572 603 568 583     570 570 569 558   558 565         535 561
CISD   570 603 567 582     570 570 569 557   557 564         534 561
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 769 569 601 565 581 581 547 569 569 567 554 548 556 562   532 559   531 558
QCISD(T)   569 601 566 580   547 569 569 565 553 547 555 562   529 556   529 555
QCISD(T)=FULL         581   547       560   555 573 576 523 574 576 552 574
Coupled Cluster CCD 775 571 602 567 582 582 548 570 570 568 555 549 557 563   533 559   533 559
CCSD   dnf dnf dnf dnf 582 dnf dnf dnf dnf 555 548 557 562 565 532 559 561 532 558
CCSD=FULL         582         577 563 549 557 574 578 526 576 578 556 577
CCSD(T)   dnf 601 566 581 581 581 569 569 565 553 547 556 562 563 530 558 560 529 555
CCSD(T)=FULL         582           560 548 555 573 576 524 574 576 553 574
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-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 505R   506R   527R 518R 561R   563R
density functional LSDA             568R    
BLYP             544R   548R
B1B95             557R   550R
B3LYP 497R   496R   527R 517R 556R   560R
B3LYPultrafine             556R   560R
B3PW91             554R   558R
mPW1PW91             559R   562R
M06-2X             559R   560R
PBEPBE             551R   555R
PBEPBEultrafine             551R   555R
PBE1PBE             562R   566R
HSEh1PBE             559R   563R
TPSSh             556R   559R
wB97X-D 503R   488R   513R 499R 535R   538R
B97D3             531R   535R
Moller Plesset perturbation MP2 495R   496R   533R 515R 563R   559R
MP2=FULL             573R   564R
MP3             564   560
MP3=FULL             574   565
MP4             562   557
MP4=FULL             573   563
B2PLYP             562R   563R
B2PLYP=FULL             565R   564R
B2PLYP=FULLultrafine             565R   564R
Configuration interaction CID             565   562
CISD             565   562
Quadratic configuration interaction QCISD             563   559
QCISD(T)             562   557
QCISD(T)=FULL             573   562
Coupled Cluster CCD             564   560
CCSD             563   559
CCSD=FULL             573   564
CCSD(T)             562   557
CCSD(T)=FULL             573   563
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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