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Calculated Frequencies for SeCl (Selenium monochloride) 2Π C∞v

19 07 18 15 43
InChI=1S/ClSe/c1-2 INChIKey=CQLXIRWXLDRSTJ-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 PM3 436
PM6 477
composite G2 461
G3 459
G3B3 434
G4 432
CBS-Q 458

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-pVTZ
hartree fock HF 521 325 459 286 461 461 464 448 448 486   446 447 461 461 449 460 461 461
ROHF   389 461 379 463 463 466 450 450     448 449 463 463 450 462 462  
density functional LSDA 496   465 392 453 453 457 439 439 485   439 448 456   449 454    
BLYP 462 368 414 357 413 413 414 395 395 433   395 402 408   403 406    
B1B95 504   455 383 452 452 455 439 439 482   437 444 453   445 452    
B3LYP 482 379 437 371 433 433 435 416 416 457   417 423 430 430 424 429 430  
B3LYPultrafine   377     435 435 438 419       418 426 433   426 432    
B3PW91 491 385 450 379 445 445 449 431 431 473   431 436 446   438 444    
mPW1PW91 496 388 456 382 451 451 454 438 438 479   437 442 452   444 450    
M06-2X 500 378 465 379 455 455 460 439 439 485 460R 440 444 457   445 456    
PBEPBE 479 379 436 372 432 432 434 417 417 458   417 423 431   424 430    
PBEPBEultrafine   378     435 435 438 419       418 426 435   427 434    
PBE1PBE 499   458 383 453 453 456 439 439 482   438 444 454   446 453    
HSEh1PBE 497 388 456 381 449 449 453 436 436 479   435 441 451   442 449    
TPSSh 486 382 440 377 441 441 444 427 427 466   426 431 440 439 432 438 439  
wB97X-D 500 391 468 385 458 458 462 442 442 489   443 450 459 460 450 458 460  
B97D3 461 366 420 360 417 417 419 401 401 442 416 401 407 414 414 408 413 414 416R
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-pVTZ
Moller Plesset perturbation MP2 508 494 456 514 453 453 455 437 437 483   438 442 459 465 435 456 465  
MP2=FULL 508 495 457 516 455 455 457 438 438 490   440 442 463 468 435 461 469  
ROMP2 502   457 353 454 454 456 438 438 484   440 443 460   435      
MP3         444   446         429 431 449          
MP3=FULL   492 446 513 445 445 448 430 430 479   430 431 452   425 450    
MP4   492     438       421     422 425 444   419 439    
MP4=FULL   493     440       423       425 448   419 445    
B2PLYP 490 376 446 367 442 442 443 425 425 469   426 431 442   429 440    
B2PLYP=FULL 490 376 446 367 442 442 444 426 426 471   426 431 443   429 441    
B2PLYP=FULLultrafine 489 374 447 364 444R 444 446 427 427 473   427 433R 445R   431 444    
Configuration interaction CID   476 452 493 449     435                      
CISD   401 449 395 448     433                      
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-pVTZ
Quadratic configuration interaction QCISD   337 439 330 438 438 441 423 423 472   423 425 447   421 444    
QCISD(T)         432     415       416 418 440   413 435    
QCISD(T)=FULL         433   436           418 444 451 414 441 452  
QCISD(TQ)         431   433           417 439 446 413 435    
QCISD(TQ)=FULL         432   435           417 443   413      
Coupled Cluster CCD   484 444 503 443 443 445 427 427 474   428 430 449   425 447    
CCSD         440         473   425 427 448 457 423 446 457  
CCSD=FULL         442         479   427 427 452 460 424 451 461  
CCSD(T)         433 433 435 417 417 468   418 419 442 450 415 437 449  
CCSD(T)=FULL         435             419 420 445 452 416 442 453  
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-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 329   343   269 309     460
density functional B3LYP 381   382   373 379     430
PBEPBE                 431
wB97X-D 398   399   388 401      
Moller Plesset perturbation MP2 523   517   527 526     462
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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