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Calculated Frequencies for AlCl (Aluminum monochloride) 1Σ C∞v

19 07 18 15 43
InChI=1S/Al.ClH/h;1H/q+1;/p-1 INChIKey=IZMHKHHRLNWLMK-UHFFFAOYSA-M


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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 718
PM6 614
composite G2 475
G3 475
G3B3 457
G4 462
CBS-Q 475

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 daug-cc-pVTZ
hartree fock HF 539 424 488 405 476 475 471 472 472 479   471 460 475 475 449 472 474 477 474 471
density functional LSDA 545 488 488 423 472 472 466 466 466 477   468 465 471   454 468   473 471  
BLYP 518 413 458 396 441 441 432 431 431 446   436 437 439         441 438  
B1B95 534   485 420 469 469 463 463 463 472   464 457 466   445 463   469 466  
B3LYP 528 423 474 406 457 457 449 449 449 462   452 450 455 455 437 452 454 458 454  
B3LYPultrafine         458             453 451 456   438 453   458 454  
B3PW91 533 430 478 412 465 465 460 460 460 469   461 457 464         466 464  
mPW1PW91 536 433 482 415 470 470 465 465 465 474   466 460 469   450 466   470 468  
M06-2X 528 440 480 411 471 471 465 465 465 473 473R 465 461 467   447 464   469 466  
PBEPBE 528 425 468 408 455 455 448 447 447 459 454 450 448 453   437 450   455 453  
PBEPBEultrafine         456             452 449 455   438 452   455 453  
PBE1PBE 537   484 416 471 471 465 465 465 475   466 461 469   450 467   471 469  
HSEh1PBE 536 431 482 413 468 468   463 463 473   464 459 467   448 464   469 467  
TPSSh   433 475 415 465 466 460 461   469   461 457 464   447 462   466 464  
wB97X-D     486   472   466   466     469 466 469     466        
B97D3   413     444   437   436   444 439   443     440       445R
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 539 420 512 399 498 499 491 491 491 488   489 476 482 482 447 474 479 483 475  
MP2=FULL 540 420 513 400 500 500 492 492 492 496   491 478 489 507 451 482 509 490 483  
MP3         501   494         491 477 484         485 477  
MP3=FULL         501   494         492 480 490         491 484  
MP4   412     498       491     489 474 482   444 471   482 473  
MP4=FULL   413     498 498 490 492 492 495   490 476 488   447 479   488 481  
B2PLYP 534 423 489 405 474 474 466 466 466 473   467 461 467   442 461   469 464  
B2PLYP=FULL 535 423 490 405 474 474 466 466 466 476   468 462 469   443 463   471 466  
B2PLYP=FULLultrafine         474R               462R 470R     465        
Configuration interaction CID   416 511 395 497     492                     485 478  
CISD   415 509 394 496     491                     484 478  
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   412 510 391 496 496 489 491 491 486   487 473 482   445 473   483 476  
QCISD(T)         496             487 472 482   443 471   482 473  
Coupled Cluster CCD   415 512 394 499 499 492 493 493 488   489 476 483   447 475   484 477  
CCSD         497             488 474 482 483 446 475 480 484 476  
CCSD=FULL         499             489 476 489 508 450 482 511 490 485  
CCSD(T)         497             488 473 482 481 444 473 478 483 474  
CCSD(T)=FULL         498             489 476 488 507 448 480 509 489 482  
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 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 395 470 391 464 420 418     477
density functional B3LYP 394 453 392 451 413 413     458
PBEPBE                 456
Moller Plesset perturbation MP2 389 485 385 480 415 412     484
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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