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Calculated Frequencies for BrCl (Bromine monochloride) 1Σ C∞v

19 07 18 15 43
InChI=1S/BrCl/c1-2 INChIKey=CODNYICXDISAEA-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 585R
PM3 359R
PM6 453
composite G2 489R
G3 484R
G3B3 434
G3MP2 484R
G4 434
CBS-Q 490R

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 566R 420R 481R 411R 489 489R 488R 478R 478R 494R 490R 475 468R 487R 488R 470R 487R 488R 471R 487R
density functional LSDA 504 404 455 395 454 454 452 433 433 462     440 452   443        
BLYP 462R 371 400 358 409 409 405 390 390 412 404R 386R 393 404   396 400R   393R 400R
B1B95 502 400 450 392 457 453 452 435 435 462 dnf 441R 436 455   443 457R   445R 457R
B3LYP 494 389 429 379 435 435 432 417 417 439 434R 417 419 431 431R 422 430 431 421R 430R
B3LYPultrafine   382R     435R 435R 433R 416R   442R 434R 415R 418R 431R   421R 430   421R 430R
B3PW91 501R 398 446 389 450 450 448 433 433 457 452R 433R 433 448   437 449R   438R 449R
mPW1PW91 555 403 454 395 458 458 456 440 440 465 461R 441R 441 455   444 457R   445R 457R
M06-2X 523R 408R 456R 403R 466 465R 464R 447R 447R 478R 469R 447R 446R 465R   449R 464R   449R 465R
PBEPBE 480R 387 427 375 431 431 429 412 412 438 431 412R 415 429   419 429R   419R 429R
PBEPBEultrafine   377R     432 432R 429R 411R   441R 433R 412R 415R 430R   419R 429R   419R 429R
PBE1PBE 512R 458R 458R 391R 460 461R 460R 444R 444R 471R 464R 444R 444R 460R   448R 460R   448R 460R
HSEh1PBE 510R 395R 454R 388R 457R 457R 454 439R 439R 466R 459R 439R 440R 456R   444R 455R   444R 455R
TPSSh 492R 387R 437R 380R 442 443R 440 424R 424R 453R 445R 425R 425R 440 442R 429R 441R 442R 429R 441R
wB97X-D 513R 403R 467R 394R 472R 472R 471R 453R 453R 478R 470R 452R 455R 467R 468R 457R 466R 468R 457R 467R
B97D3 463R 364R 409R 358R 413R 413R 410R 393R 393R 420R 412R 393R 397R 409R 410R 400R 409R 410R 400R 409R
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 525R 377 454 365 456 456 453 440 440 470 464R 442 438 464 471R 432 460 470R 432R 461R
MP2=FULL 525 377 454 365 457 457 454 442 442 473 470R 444R 438 468 474R 431R 466R 474R 432R 468R
MP3         444   444       452 431 424 451         419 449
MP3=FULL   365 441 351 445 445 442 431 431 459 457 432 424 454   418 453   419 455
MP4   352     433       416   442 418 413 442   409 439   409 440
MP4=FULL   352     435       418   448   413 446   408 444   409 446
B2PLYP 506R 379R 440R 370R 444 444R 441 425R 425 453R 446R 426R 426R 443   426R 442R   426R 442R
B2PLYP=FULL 506R 384 440R 370R 444 445R 441 426R 426R 454R 447R 427R 426R 445R   426R 444R   426R 444R
B2PLYP=FULLultrafine 506R 379R 440R 370R 445R 445R 442R 426R 426R 454R 447R 427R 426R 445R   426R 444R   426R 444R
Configuration interaction CID   366 455 352 458     446 446   472   440 472         439 472
CISD   361 452 346 455     444 444   470   437 470         437 470
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   348 434 334 439 439 436 425 425 456 451 427 419 450   417 448   418 449
QCISD(T)         427     411     438 413 405 438   404 435   404 437
QCISD(T)=FULL         429   425       444   406 442 451 404 442 451 404 443
Coupled Cluster CCD   356 440 341 444 444 441 430 430 459 455 432 424 454   422 452   422 453
CCSD         439 439 437 426 426 456 451 427 419 451 460 418 449 460 418 450
CCSD=FULL         441         459 458 430 420 455 464 418 455 465 419 457
CCSD(T)         427 428 424 412 412 445 438 413 405 438 448 404 435 447 404 437
CCSD(T)=FULL         427           444 415 405 442 451 403 442 451 404 443
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 425R   425R   412R 422R 487R   485R
density functional LSDA             454R    
BLYP             401R   400R
B1B95 394           457R   457R
B3LYP 381   381   373 379 430R   430R
B3LYPultrafine             430R   430R
B3PW91             449R   449R
mPW1PW91             457R   458R
M06-2X             464R   465R
PBEPBE             429R   429R
PBEPBEultrafine             429R   429R
PBE1PBE             460R   460R
HSEh1PBE             456R   456R
TPSSh             441R   441R
wB97X-D 407R   407R   391R 403R 467R   467R
B97D3             409R   409R
Moller Plesset perturbation MP2 366   367   365 371 464R   464R
MP2=FULL             467R   467R
MP3             451   451
MP3=FULL             454   454
MP4             441   442
MP4=FULL             445   445
B2PLYP             443R   443R
B2PLYP=FULL             444R   444R
B2PLYP=FULLultrafine             444R   444R
Configuration interaction CID             472   474
CISD             471   472
Quadratic configuration interaction QCISD             450   450
QCISD(T)             437   437
QCISD(T)=FULL             441   442
Coupled Cluster CCD             454   454
CCSD             450   451
CCSD=FULL             454   455
CCSD(T)             437   438
CCSD(T)=FULL             441   441
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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