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Calculated Frequencies for SBr (Sulfur monobromide radical) 2Π C∞v

19 07 18 15 43
InChI=1S/BrS/c1-2 INChIKey=


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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 477R
PM3 323R
PM6 471
composite G2 478R
G3 470R
G3B3 453
G4 453
CBS-Q 482R

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 563R 95R 481R 88R 478R 478R 474R 457R 457R 480R 470R 457R 454R 468R 469R 453R 468R 469R 469R 453R 468R
ROHF   398 483 394 480 480 476 460 460   472 460 457 470 471 456 470 471 471 456 470
density functional LSDA                                     480    
BLYP 498R 375R 446R 373R 435R 435R 429R 407R 407R 440R 426R 410R 418R 424R   418R 423R   426 417R 423R
B1B95 540R 495R 495R 401R 484R 484R 480R 458R 458R 492R 478R 462R 467R 476R   466R 475R   478 466R 475R
B3LYP 521R 388R 470R 387R 459R 459R 454R 432R 432R 464R 450R 435R 441R 448R 450R 441R 448R 450R 450 440R 448R
B3LYPultrafine   388R     459R 459R 454R 432R   464R 450R 435R 441R 448R   441R 448R   450 440R 448R
B3PW91 532R 395 486 396 475 475 471 450 450R 482R 469R 454R 458 467   458R 466R   469 457R 466R
mPW1PW91 538R 398R 492R 400R 481R 481R 477R 456R 456R 488R 475R 459R 464R 473R   463R 472R   475 463R 472R
M06-2X 546R 401R 486R 405R 483R 483R 479R 458R 458R 488R 475R 461R 465R 473R   464R 472R   474 464R 472R
PBEPBE 519R 389R 473R 389R 462R 462R 457R 435R 435R 469R 456R 439R 445R 454R   445R 453R   456 445R 453R
PBEPBEultrafine   389R     462R 462R 457R 435R   469R 456R 439R 445R 454R   445R 453R   456 445R 453R
PBE1PBE 542R 495R 495R 401R 484R 484R 479R 458R 458R 491R 477R 462R 466R 476R   466R 475R   477 465R 475R
HSEh1PBE 539R 397R 492R 398R 480R 480R 476R 454R 454R 487R 474R 458R 463R 472R   463R 471R   474 462R 471R
TPSSh 526R 392R 477R 392R 469R 469R 464R 443R 443R 476R 463R 447R 451R 461R 461R 451R 460R 461R 462 450R 460R
wB97X-D 539R 407R 495R 408R 488R 488R 484R 464R 464R 495R 480R 466R 470R 478R 479R 469R 477R 479R 480 469R 477R
B97D3 494R 375R 452R 376R 441R 441R 436R 414R 414R 448R 434R 417R 425R 432R 434R 425R 432R 434R 434 424R 432R
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 551R 559R 481R 553R 469R 469R 463R 447R 447R 485R 472R 450R 452R 471R 480R 443R 468R 479R 473 442R 468R
MP2=FULL 552R 561R 480R 554R 471R 471R 465R 448R 448R 492R 477R 452R 452R 476R 483R 443R 476R 483R 478 442R 478R
ROMP2 544 481 481 366 469 469 463 446 446 485 472 450 452 471   442     473 441 469
MP3                                     457    
MP3=FULL                                     462    
MP4                                     456    
MP4=FULL                                     461    
B2PLYP 531R 388R 477R 385R 466R 466R 461R 440R 440R 475R 460R 443R 448R 459R   444R 458R   461 444R 458R
B2PLYP=FULL 531R 388R 477R 385R 467R 467R 461R 441R 441R 477R 463R 444R 448R 461R   444R 460R   463 444R 461R
B2PLYP=FULLultrafine 531R 388R 477R 385R 467R 467R 461R 441R 441R 477R 463R 444R 448R 461R   444R 460R   463 444R 461R
Configuration interaction CID   527 471 529 461     441     467   443 467         468 437 466
CISD   393 471 397 462     441     467   443 467         469 437 466
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   358 462 348 453 453 448 430 430 469 458 434 433 457   427 456   459 426 456
QCISD(T)         447     422     452 425 425 451   417 449   453 421 448
QCISD(T)=FULL         449   443       456   426 457 465 417 457 463 459 421 459
Coupled Cluster CCD   536 463 538 453 454 448 432 432 469 457 435 434 456   428 454   457 427 454
CCSD         455 455 450 432 432 471 460 436 435 459 469 429 457 469 460 428 457
CCSD=FULL         457         478 465 438 435 464 474 429 465 473 466 428 467
CCSD(T)         449 449 443 425 425 466 454 428 428 453 464 422 451 461 455 421 451
CCSD(T)=FULL         451           458 430 428 459 467 422 459 466 460 421 459
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 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 1R   1R   27R 43R 468R   467R
ROHF             470   469
density functional LSDA             477R    
BLYP             424R   424R
B1B95             475R   476R
B3LYP 393R   391R   367R 375R 448R   449R
B3LYPultrafine             448R   449R
B3PW91             466R   467R
mPW1PW91             472R   473R
M06-2X             472R   472R
PBEPBE             453R   454R
PBEPBEultrafine             453R   454R
PBE1PBE             475R   475R
HSEh1PBE             471R   472R
TPSSh             460R   461R
wB97X-D 427R   424R   392R 407R 477R   478R
B97D3             431R   433R
Moller Plesset perturbation MP2 584R   579R   549R 561R 471R   472R
MP2=FULL             475R   475R
ROMP2             471   473
MP3             455    
MP3=FULL             459    
MP4             453    
MP4=FULL             458    
B2PLYP             459R   460R
B2PLYP=FULL             460R   460R
B2PLYP=FULLultrafine             460R   460R
Configuration interaction CID             466   469
CISD             467   469
Quadratic configuration interaction QCISD             457   458
QCISD(T)             450   452
QCISD(T)=FULL             455   456
Coupled Cluster CCD             455   457
CCSD             458   460
CCSD=FULL             463   463
CCSD(T)             452   454
CCSD(T)=FULL             457   457
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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