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Calculated Frequencies for KF (Potassium Fluoride) 1Σ C∞v

19 07 18 15 43
InChI=1S/FH.K/h1H;/q;+1/p-1 INChIKey=NROKBHXJSPEDAR-UHFFFAOYSA-M


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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 343
composite G3B3 536
G4 466

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
hartree fock HF   402 498 418 468 469 412 455 455 485 422 401    
density functional LSDA 494 374 501 399 484 484 431 501 501 514        
BLYP   327 449 354 432 432 388 447 447 467        
B1B95         479                  
B3LYP   354 477 384 458 458 405 463 463 487   390    
B3LYPultrafine         459                  
B3PW91   353 472 385 461 461 405 466 466 488        
mPW1PW91   362 482   466 466 409 469 469 493        
M06-2X     508   507           440R      
PBEPBE   327 455 358 440 440 394 457 457 474        
PBEPBEultrafine         440                  
PBE1PBE         468                  
HSEh1PBE         469   411              
TPSSh         455   403     486        
wB97X-D     487   468   408   465     380 408  
B97D3   320     435   380   440   419     dnf
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
Moller Plesset perturbation MP2   365 487 395 472 472 402 462 461 502   384    
MP2=FULL   368 490 395 473 473 402 462 462 503        
MP3         477                  
MP3=FULL         477   413              
MP4   338     469                  
B2PLYP         466                  
Configuration interaction CID   379 493 404 475     462            
CISD   371 488 400 474     462            
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
Quadratic configuration interaction QCISD   351 481 391 470 470 405 458            
QCISD(T)         473                  
Coupled Cluster CCD   377 493 402 474 475 410 462            
CCSD         473                  
CCSD(T)         473                  
CCSD(T)=FULL         473                  
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

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 374   375   417 405     422
density functional B1B95 360                
B3LYP 356   361   401 391     423
PBEPBE                 417
Moller Plesset perturbation MP2 373   375   401 389     411
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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