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Calculated Frequencies for GeSe (Germanium monoselenide) 1Σ C∞v

19 07 18 15 43
InChI=1S/GeSe/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 PM3 267R
PM6 446
composite G2 457R
G3 442R
G3B3 385
G4 399
CBS-Q 455R

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 505R 401R 457R 427R 457R 457R 453R 441R 441R 468R 443R 442R 446R 442R 441R 439R 441R 441R 439R 441R
density functional BLYP 487R 352R 394R 368R 387R 387R 385R 376R 376R 403R 378R 376R 377R 377R   374R 376R   374R 376R
B1B95 496R 430R 430R 405R 430R 430R 428R 417R 417R 444R 418R 416R 419R 417R   415R 416R   415R 416R
B3LYP 492R 370R 415R 389R 411R 411R 409R 399R 399R 426R 402R 399R 401R 400R 400R 397R 400R 400R 397R 400R
B3LYPultrafine   370R     411R 411R 409R 399R   426R 402R 399R 401R 400R   397R 400R   397R 400R
B3PW91 493R 375 422 397 421 421 419 409 409R 435R 411R 409R 411 409   407R 409R   407R 409R
mPW1PW91 495R 379R 427R 402R 427R 427R 425R 414R 414R 440R 416R 414R 416R 415R   412R 414R   412R 414R
M06-2X 474R 385R 432R 408R 437R 437R 434R 421R 421R 449R 423R 419R 424R 420R   419R 419R   419R 419R
PBEPBE 492R 360R 404R 380R 402R 402R 400R 390R 390R 417R 392R 389R 392R 390R   388R 390R   388R 390R
PBEPBEultrafine   360R     402R 402R 400R 390R   417R 392R 389R 392R 390R   388R 390R   388R 390R
PBE1PBE 497R 427R 427R 402R 428R 428R 425R 415R 415R 441R 417R 414R 417R 415R   413R 415R   413R 415R
HSEh1PBE 495R 377R 426R 399R 425R 425R 422R 412R 412R 438R 414R 412R 414R 412R   410R 411R   410R 411R
TPSSh 496R 370R 418R 394R 418R 418R 417R 406R 406R 432R 408R 405R 407R 406R 405R 404R 406R 405R 404R 405R
wB97X-D 507R 390R 444R 416R 442R 442R 440R 427R 427R 455R 429R 428R 430R 427R 427R 425R 426R 427R 425R 427R
B97D3 470R 354R 395R 374R 393R 393R 392R 382R 382R 409R 384R 381R 383R 383R 383R 380R 382R 383R 380R 382R
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 457R 352R 419R 375R 412R 412R 410R 401R 401R 434R 407R 409R 410R 417R 416R 402R 414R 418R 401R 415R
MP2=FULL 458R 352R 420R 375R 417R 417R 415R 405R 405R 448R 415R 409R 412R 423R 415R 403R 423R 420R 403R 424R
B2PLYP 465R 353R 410R 375R 405R 405R 403R 393R 393R 423R 397R 395R 397R 399R   392R 398R   391R 398R
B2PLYP=FULL 466R 353R 410R 375R 406R 406R 405R 394R 394R 428R 399R 395R 397R 401R   392R 400R   392R 401R
B2PLYP=FULLultrafine 466R 353R 410R 375R 406R 406R 405R 394R 394R 428R 399R 395R 397R 401R   392R 400R   392R 401R
Configuration interaction CID   380 443 403 437     425     432   434 440         425 439
CISD   368 437 391 430     419     427   428 437         420 436
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   328 410 354 404 404 402 392 392 432 404 398 399 411   393 410   392 411
QCISD(T)         393     381     391 387 389 399   383 398   382 398
QCISD(T)=FULL         399   397       396   391 405 402 385 407 404 384 409
Coupled Cluster CCD   373 437 396 430 430 427 418 418 450 424 424 428 432   418 430   418 431
CCSD         421 421 419 409 409 443 417 415 418 425 425 410 423 427 409 424
CCSD=FULL         425         455 424 416 420 430 424 411 430 429 411 432
CCSD(T)         402 402 400 390 390 427 399 396 398 407 408 391 405 409 391 405
CCSD(T)=FULL         407           404 397 400 412 408 393 413 412 392 413
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 399R   399R   392R 395R 441R   443R
ROHF             441    
density functional LSDA             403R    
BLYP             374R   378R
B1B95             414R   418R
B3LYP 366R   366R   358R 362R 397R   401R
B3LYPultrafine             397R   401R
B3PW91             406R   410R
mPW1PW91             412R   416R
M06-2X             416R   420R
PBEPBE             387R   392R
PBEPBEultrafine             387R   392R
PBE1PBE             413R   416R
HSEh1PBE             410R   413R
TPSSh             403R   407R
wB97X-D 392R   392R   387R 389R 425R   430R
B97D3             380R   384R
Moller Plesset perturbation MP2 355R   355R   347R 351R 417R   416R
MP2=FULL             419R   417R
ROMP2             417    
MP3             434    
MP3=FULL             435    
MP4             386    
MP4=FULL             388    
B2PLYP             397R   399R
B2PLYP=FULL             397R   400R
B2PLYP=FULLultrafine             397R   400R
Configuration interaction CID             440   441
CISD             437   439
Quadratic configuration interaction QCISD             412   411
QCISD(T)             399   399
QCISD(T)=FULL             402   400
Coupled Cluster CCD             432   432
CCSD             425   425
CCSD=FULL             426   425
CCSD(T)             407   406
CCSD(T)=FULL             409   410
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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