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Calculated Frequencies for KCl (Potassium Chloride) 1Σ C∞v

19 07 18 15 43
InChI=1S/ClH.K/h1H;/q;+1/p-1 INChIKey=WCUXLLCKKVVCTQ-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 263
composite G3B3 301
G4 278

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   252 263 249 267 267 259 262 262 272 263 252    
density functional LSDA 353 268 280 263 292 292 283 293 293 302        
BLYP   245 259 242 266 265 256 263 263 272        
B1B95         293                  
B3LYP   253 265 250 273 273 264 269 269 280   255    
B3LYPultrafine         273                  
B3PW91   252 264 249 274 274 265 271 271 281        
mPW1PW91   255 267   276 276 267 273 273 284        
M06-2X     286   298           282R      
PBEPBE   250 263 246 271 271 262 271 271 279        
PBEPBEultrafine         271                  
PBE1PBE         278                  
HSEh1PBE         280   271              
TPSSh         275   267     284        
wB97X-D     276   263   246   276     263 246  
B97D3   246     269   256   259   258     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   253 281 243 274 274 263 275 275 283   265    
MP2=FULL   247 261 243 274 274 263 276 276 283        
MP3         274                  
MP3=FULL         274   264              
MP4   253     273                  
B2PLYP         275                  
Configuration interaction CID   254 283 244 273     273            
CISD   254 282 243 273     273            
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   253 283 242 273 273 263 274            
QCISD(T)         273                  
Coupled Cluster CCD   254 284 243 274 274 263 274            
CCSD         273                  
CCSD(T)         273                  
CCSD(T)=FULL         273                  
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 242   244   258 265     267
density functional B1B95 238                
B3LYP 237   239   258 265     272
PBEPBE                 273
Moller Plesset perturbation MP2 240   241   254 262     301
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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