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Calculated Frequencies for Cl2 (Chlorine diatomic) 1Σg D∞h

19 07 18 15 43
InChI=1S/Cl2/c1-2 INChIKey=KZBUYRJDOAKODT-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 AM1 794
PM6 582
composite G2 601
G3 601
G3B3 517
G3MP2 601
G4 547
CBS-Q 601
molecular mechanics DREIDING 687

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 695 510 564 512 601 601 597 598 598 619 616 616 604 592 613 615 594 614 615 596 616 595 617 617 616 611 595 614
density functional LSDA 607 519 519 485 542 542 537 526 526 576 568 568 539 547 565 566 554 563 566 552   550 571 570 568   554 563
BLYP 561 443 449 440 477 477 473 468 468 509 501 501 481 483 499 499 488 498 500 486   486 506 505 502   488 498
B1B95 617 522 522 485 549 549 545 538 538 583 8149 8148 550 550 574 575 556 573 575 556 573 555 578 577 577   547 573
B3LYP 596 468 490 467 517 517 514 508 508 547 541 541 519 521 538 539 525 537 539 524 541 523 543 543 540 534 525 537
B3LYPultrafine 597 461 492 462 520 520 517 510 510 549 542 542 522 524 539 540 529 539 540 527   dnf dnf dnf 540   527 538
B3PW91 609 478 511 479 539 539 536 530 530 571 566 566 541 541 562 563 547 561 563 546   544 568 566 565   547 561
mPW1PW91 620 485 523 487 551 551 547 541 541 582 576 576 553 552 573 574 557 572 574 556   555 578 577 576   557 572
M06-2X 643 505 545 502 563 563 561 558 558 582 581R 572 566 565 575 575 568 574 574 564   554 582 582 573   569 575
PBEPBE 582 461 481 460 509 509 504 498 498 546 539 539 512 515 536 537 521 535 537 520 540 519 543 542 540 530 521 535
PBEPBEultrafine 582 453 485 454 513 513 508 502 502 548 540 540 516 519 538 538 525 537 539 523   dnf dnf dnf 540   523 536
PBE1PBE 623 526 526 488 554 554 550 544 544 586 579 579 556 555 577 577 561 576 577 560   558 581 580 580   560 576
HSEh1PBE 619 483 521 484 549 549 545 539 539 581 575 575 551 551 572 573 557 571 574 555   554 577 576 575   557 571
TPSSh   473 490 473 521 521 518 515   557     526 525 549   531 548       530 556 555 553   531 548
wB97X-D     545   575   571   561       570 571 586     586       577 589 587     576 586
B97D3   445     485   482   476   511   488   509     509       492 515 515     496 511R
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 635 448 518 443 547 547 542 539 539 584 578 578 555 548 578 583 538 573 582 552 580 552 581 586 576 560 538 574
MP2=FULL 635 448 517 442 546 546 541 540 540 586 583 583 556 547 583 584 537 580 584 552 586 552 583 588 578 561 538 581
MP3 594 431 501 424 531 531 526 528 528 568 563 563 541 531 563 569 522 559 568 536   536 566 572 562   523 559
MP3=FULL         530   525           542 531 568             536 568   564   523 567
MP4 571 413 479 405 511 511 506 508 507 558 549 549 524 515 550 558 508 545 556     519 554 561 548   508 546
MP4=FULL 571 413 478 405 510 510 505 509 509 561 555 555 525 515 555 559 508 552 558     520 555 563 551   508 554
B2PLYP 613 458 501 456 530 530 525 520 520 562 555 555 533 532 553 555 531 551 555 536   535 558 559 555   531 552
B2PLYP=FULL 613 458 501 456 529 529 525 520 520 563     534 532 555   531 553       535 558 559 555   531 554
B2PLYP=FULLultrafine         531R                 534R 555R     554       dnf dnf dnf     532 554
Configuration interaction CID 560 435 523 427 553 553 549 551 551 592 590 590 563 552 588 596 549 586 596     556 591 599 589   550 587
CISD 558 429 518 419 549   545 548 548 590 587 587 560 548 586 594 546 584 594     553 589 597 587   547 585
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 558 409 491 401 523 523 518 522 522 567 562 562 536 525 562 571 521 559 570 530 565 529 566 573 562   522 560
QCISD(T) 557 399 470 391 504 504 498 502 501 553 545 545 517 506 545 554 502 541 553     511 550 558 545   502 543
QCISD(T)=FULL         503   497             506 551 556 502 549 556     512 552 560     503 551
QCISD(TQ)   394 467 386 500 500 495 499 499 549 541 541 514 503 542 551 498 538 550                  
QCISD(TQ)=FULL         500   494             503 548 553 497 545 dnf                  
Coupled Cluster CCD 560 419 500 412 531 531 527 529 529 572 568 568 542 532 567 575 527 564 574 537 569 536 570 578 567   527 565
CCSD 558 409 492 401 524 524 519 523 523 568 563 563 537 525 562 571 521 560 570     530 566 573 563   522 561
CCSD=FULL 558 410 492 401 524 524 519 526 526 571 570 570 539 525 568 574 521 567 574     533 570 579 567   522 569
CCSD(T) 557 398 470 391 504 505 499 503 503 553 545 545 518 507 546 555 502 542 553 513 549 511 550 558 545   502 543
CCSD(T)=FULL 558 398 469 390 503 503 498 504 504 556 551 551 519 506 551 556 502 549 556 513 555 512 552 560 547   503 551
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ 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 528 625 522 621 514 517     613
density functional LSDA 486 551 484 550 481 486      
BLYP 444 497 443 497 444 447      
B1B95 486 558 487 561 479 485      
B3LYP 472 536 470 535 468 471     539
B3LYPultrafine 469 537 467 537 462 464      
B3PW91 486 556 484 555 477 481      
mPW1PW91 494 567 492 566 484 488      
M06-2X 507 574 503 572 501 508      
PBEPBE 466 529 464 529 460 464     539
PBEPBEultrafine 461 531 459 531 452 455      
PBE1PBE 496 571 493 570 485 489      
HSEh1PBE 492 567 489 566 482 486      
Moller Plesset perturbation MP2 450 575 447 571 452 455     577
MP2=FULL 450 575 447 571 452 454      
MP3 423 556 427 554 425 436      
MP4 403 543 408 539 406 417      
MP4=FULL 403 543 408 539 406 417      
B2PLYP 463 553 461 550 461 463      
Configuration interaction CID 421 578 430 577 421 441      
CISD 412 575 423 574 414 435      
Quadratic configuration interaction QCISD 398 553 404 550 399 414      
QCISD(T) 390 536 394 533 390 402      
QCISD(TQ) 386 533 390 529 387 399      
Coupled Cluster CCD 408 558 415 556 408 423      
CCSD 398 554 404 551 399 414      
CCSD=FULL 398 554 404 551 399 417      
CCSD(T) 389 536 394 533 390 402      
CCSD(T)=FULL 389 536 394 533 390 402      
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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