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Calculated Frequencies for SiBr (Silicon monobromide) 2Π C∞v

19 07 18 15 43
InChI=1S/BrSi/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 387R
PM3 447R
PM6 333R
composite G2 432R
G3 418R
G3B3 402R
G4 403R
CBS-Q 433R

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 517R 349R 456R 373R 432R 432R 424R 408R 408R 428R 414R 410R 411R 414R 413R 401R 412R 413R  
ROHF   349R 455R 372R 431R 431R 424R 408R 408R   413R 410R 410R 413R 412R 401R 411R 412R  
density functional LSDA 505R 467R 467R 398R 437R 437R 432R 414R 414R 441R 423R 418R 422R 422R   415R 421R    
BLYP 478R 341R 428R 365R 401R 401R 393R 377R 377R 400R 383R 381R 387R 384R   379R 382R    
B1B95 507R 454R 454R 391R 436R 436R 430R 413R 413R 436R 420R 417R 419R 419R   412R 417R    
B3LYP 492R 353R 445R 378R 418R 418R 410R 393R 393R 417R 400R 397R 402R 400R 400R 393R 398R 399R  
B3LYPultrafine   353R     420R 420R 412R 395R   420R 400R 398R 403R 402R   394R 400R    
B3PW91 500R 360R 454R 387R 430R 430R 424R 407R 407R 429R 414R 411R 413R 414R   406R 412R    
mPW1PW91 505R 363R 459R 390R 434R 434R 428R 412R 412R 434R 419R 415R 417R 418R   410R 417R    
M06-2X 488R 377R 457R 385R 438R 438R 433R 417R 417R 433R 418R 422R 427R 422R   418R 421R    
PBEPBE 492R 354R 444R 381R 420R 420R 413R 396R 396R 420R 403R 401R 404R 404R   397R 402R    
PBEPBEultrafine   355R     422R 422R 415R 398R   422R 403R 402R 406R 406R   398R 404R    
PBE1PBE 507R 460R 460R 391R 436R 436R 430R 413R 413R 436R 420R 417R 419R 420R   411R 418R    
HSEh1PBE 505R 363R 457R 388R 433R 433R 427R 410R 410R 432R 417R 413R 416R 417R   408R 415R    
TPSSh 498R 354R 447R 384R 427R 427R 421R 404R 404R 427R 411R 408R 410R 411R 410R 403R 409R 410R  
wB97X-D 497R 371R 469R 394R 437R 437R 431R 415R 415R 439R 422R 418R 422R 420R 420R 414R 418R 420R  
B97D3 474R 344R 433R 369R 405R 405R 398R 382R 382R 406R 390R 386R 390R 390R 389R 383R 389R 389R 390R
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 510R 348R 466R 369R 437R 437R 429R 420R 420R 441R 427R 422R 425R 430R 434R 407R 425R 431R  
MP2=FULL 511R 348R 467R 369R 440R 440R 432R 421R 421R 452R 431R 423R 426R 437R 435R 408R 433R 434R  
ROMP2 510R 466R 466R 369R 438R 438R 430R 421R 421R 443R 429R 423R 426R 431R   408R      
MP3         434R   426R       425R 418R 421R 427R          
MP3=FULL   344R 464R 366R 437R 437R 429R 418R 418R 447R 427R 419R 422R 434R   405R 429R    
MP4   340R     431R       413R   422R 414R 417R 424R   399R 419R    
MP4=FULL   340R     434R       413R   425R   418R 431R   400R 426R    
B2PLYP 501R 351R 454R 375R 426R 426R 419R 404R 404R 427R 411R 407R 411R 412R   399R 409R    
B2PLYP=FULL 501R 351R 455R 375R 427R 427R 420R 404R 404R 430R 412R 407R 411R 414R   400R 411R    
B2PLYP=FULLultrafine 503R 351R 456R 374R 429R 429R 421R 406R 406R 432R 414R 408R 412R 415R   400R 413    
Configuration interaction CID   343R 463R 365R 434R     416R     425R   420R 427R          
CISD   340R 462R 362R 434R     415R     425R   419R 427R          
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   335R 458R 357R 430R 430R 423R 412R 412R 434R 422R 414R 416R 424R   400R 420R    
QCISD(T)         429R     410R     420R 412R 414R 422R   398R 417R    
QCISD(T)=FULL         433R   425R       422R   415R 429R   399R 425R    
QCISD(TQ)         430R           421R       427R 399R 419R dnf  
Coupled Cluster CCD   341R 462R 364R 433R 433R 425R 415R 415R 437R 424R 417R 420R 426R   403R 422R    
CCSD         432R 432R 424R 414R 414R 436R 423R 416R 418R 425R 430R 402R 422R 427R  
CCSD=FULL         435R         446R 426R 417R 419R 432R 431R 403R 429R    
CCSD(T)         430R 430R 423R 411R 411R 434R 421R 413R 416R 423R 427R 399R 419R 425R  
CCSD(T)=FULL         434R           424R 414R 417R 430R 429R 400R 426R    
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 359R   356R   349R 328R     414R
ROHF                 413R
density functional LSDA                 424R
BLYP                 385R
B1B95                 420R
B3LYP 356R   354R   349R 336R     401R
B3LYPultrafine                 401R
B3PW91                 415R
mPW1PW91                 419R
M06-2X                 421R
PBEPBE                 405R
PBEPBEultrafine                 405R
PBE1PBE                 421R
HSEh1PBE                 417R
TPSSh                 412R
wB97X-D 368R   367R   372R 364R     422R
B97D3                 391R
Moller Plesset perturbation MP2 351R   350R   348R 325R     431R
MP2=FULL                 433R
ROMP2                 433R
MP3                 428R
MP3=FULL                 429R
MP4                 425R
MP4=FULL                 426R
B2PLYP                 413R
B2PLYP=FULL                 413R
B2PLYP=FULLultrafine                 415R
Configuration interaction CID                 429R
CISD                 429R
Quadratic configuration interaction QCISD                 425R
QCISD(T)                 423R
QCISD(T)=FULL                 425R
Coupled Cluster CCD                 427R
CCSD                 426R
CCSD=FULL                 428R
CCSD(T)                 424R
CCSD(T)=FULL                 426R
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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