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Calculated Frequencies for Se2 (Selenium diatomic) 3Σg D∞h

19 07 18 15 43
InChI=1S/Se2/c1-2 INChIKey=XIMIGUBYDJDCKI-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 PM6 403
composite G2 449
G3 441R
G3B3 380
G3MP2 441
G4 381
CBS-Q 448

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 491R 369R 460R 373R 449R 449R 449R 439R 439R 479R 442R 433R 442R 442R 442R 436R 440R 441R 442R 435R 440R
ROHF 491 369 458 375 448 448 449 440 440 479 444 434 441 443 443 438 442 443 443 437 442
density functional LSDA 421 338 413 334 398 398 399 389 389 432     390 393   388     393    
BLYP 400R 316R 381R 309R 365R 365R 365R 353R 353R 395R 357R 348R 354R 356R   353R 355R   356 352R 355R
B1B95 440R 425R 425R 344R 413R 413R 414R 404R 404R 443R 407R 398R 404R 405R   402R 405R   405 401R 405R
B3LYP 426R 333R 406R 329R 391R 391R 391R 381R 381R 422R 385R 376R 382R 384R 384R 380R 384R 384R 384 380R 384R
B3LYPultrafine   333R     391R 391R 391R 381R   422R 385R 376R 382R 384R   380R 384   384 380R 384R
B3PW91 434R 340 418 337 405 405 405 395 395R 435R 399R 390R 395 398   393R 398R   398 393R 397R
mPW1PW91 441R 344R 424R 343R 411R 411R 412R 402R 402R 441R 406R 396R 403R 405R   400R 404R   405 399R 404R
M06-2X 456R 351R 429R 354R 425R 425R 426R 417R 417R 450R 418R 408R 417R 415R   414R 415R   415 413R 415R
PBEPBE 415R 327R 399R 321R 385R 385R 385R 374R 374R 415R 378R 368R 374R 377R   372R 376R   377 372R 376R
PBEPBEultrafine   327R     385R 385R 385R 374R   415R 378R 368R 374R 377R   372R 376R   377 372R 376R
PBE1PBE 442R 425R 425R 343R 413R 413R 414R 403R 403R 443R 407R 398R 404R 406R   401R 405R   406 401R 405R
HSEh1PBE 441R 342R 423R 340R 409R 409R 410R 400R 400R 440R 403R 394R 400R 402R   398R 401R   402 397R 401R
TPSSh 428R 336R 412R 332R 400R 400R 401R 390R 390R 431R 394R 385R 390R 393R 393R 388R 392R 393R 393 388R 392R
wB97X-D 459R 356R 435R 356R 422R 422R 422R 413R 413R 450R 416R 407R 414R 414R 414R 411R 413R 414R 414 410R 413R
B97D3 411R 318R 387R 314R 373R 373R 373R 361R 361R 404R 365R 355R 363R 365R 365R 360R 364R 365R 365 360R 364R
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   289R 398R 283R 383R 383R 384R 371R 371R 425R 386R 371R 377R 389R 398R 371R 387R 397R 389 370R 387R
MP2=FULL   289R 399R 282R 387R 387R 388R 374R 374R 432R 392R 371R 378R 392R 401R 371R 394R 401R 392 370R 395R
ROMP2 406 393 393 274 377 377 375 362 362 416 374 362 371 378   359     378 357 375
MP3             396                       400    
MP3=FULL         400   401                       403    
MP4   306     381       368 419       380         380    
MP4=FULL                                     384    
B2PLYP   313R 401R 308R 386R 386R 386R 374R 374R 421R 381R 370R 377R 382R   373R 380R   382 372R 380R
B2PLYP=FULL   313R 401R 308R 388R 388R 387R 375R 375R 423R 383R 370R 378R 383R   373R 382R   383 372R 383R
B2PLYP=FULLultrafine   313R 401R 308R 388R 388R 387R 375R 375R 423R 383R 370R 378R 383R   373R 382R   383 372R 383R
Configuration interaction CID   328 429 325 414     405     417   411 423         423 404 422
CISD   326 427 322 413     403     415   409 422         422 402 421
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 420 315 414 310 400 400 399 389 389 437 399 387 394 402   387 401   402 386 401
QCISD(T)         387     375     386 372 380 387   373 386   387 371 385
QCISD(T)=FULL         391   390       390   381 391 400 373 392 400 391 371 393
Coupled Cluster CCD 421 318 417 314 403 403 403 393 393 442 405 392 398 408   392 406   408 391 406
CCSD         401 401 401 390 390 438 401 388 396 404 413 388 402 412 404 387 402
CCSD=FULL         405         444 406 389 396 407 416 388 408 416 407 387 409
CCSD(T)         388 388 387 376 376 425 386 373 381 389 397 374 387 397 388 372 386
CCSD(T)=FULL         392           390 374 382 392 400 374 393 400 392 372 393
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 393R   393R   374R 387R 441R   441R
ROHF 398   398   375 391 442   442
density functional LSDA             390R    
BLYP             354R   355R
B1B95 356           403R   405R
B3LYP 345R   345R   328R 341R 382R   383R
B3LYPultrafine             382R   383R
B3PW91             396R   398R
mPW1PW91             403R   404R
M06-2X             413R   414R
PBEPBE             374R   376R
PBEPBEultrafine             374R   376R
PBE1PBE             404R   405R
HSEh1PBE             400R   402R
TPSSh             390R   392R
wB97X-D 376R   376R   355R 373R 412R   413R
B97D3             362R   364R
Moller Plesset perturbation MP2 297R   297R   280R 295R 387R   394R
MP2=FULL             389R   396R
ROMP2 281   281   271 281 376   382
MP3             399    
MP3=FULL             401    
MP4             379    
MP4=FULL             381    
B2PLYP             380R   382R
B2PLYP=FULL             380R   383R
B2PLYP=FULLultrafine             380R   383R
Configuration interaction CID             422   429
CISD             421   428
Quadratic configuration interaction QCISD             402   406
QCISD(T)             387   391
QCISD(T)=FULL             389   394
Coupled Cluster CCD             407   412
CCSD             403   407
CCSD=FULL             405   410
CCSD(T)             388   392
CCSD(T)=FULL             389   395
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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