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Calculated Frequencies for CaCl (calcium monochloride) 2Σ C∞v

19 07 18 15 43
InChI=1S/Ca.ClH/h;1H/q+1;/p-1 INChIKey=WGPMOVAPQPJDDK-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 417
composite G2 347
G3B3 427
G4 364

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 386 315 331 310 347 347 341 350 350 355   318    
ROHF 388 314 331 310 347 347 341 350 350 355        
density functional LSDA 379 311 336 313 360 360 353 385 385 372        
BLYP 360 293 317 294 335 335 325 354 354 347        
B1B95 366   328 321 345 345 338 367 367 357        
B3LYP     325 303 344 344 336 359 359 355   309    
B3PW91 373 306 327 306 348 348 341 363 363 358        
mPW1PW91 376 310 330 308 350 350 344 365 365 360        
M06-2X     339   357           363R      
PBEPBE 367 301 323 300 342 342 335 363 363 354        
PBE1PBE         351                  
HSEh1PBE   310     350   343             372
TPSSh         349   344     359       370
wB97X-D     330   352   345   357     330 345 356
B97D3   285     316   309   366   366 288   368
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 385 308 330 304 354 354 348 361 361 356   316   357
MP2=FULL 385 308 328 304 354 354 348 362 362 357       365
ROMP2 386   330 304 354 354 348 361 361 356        
MP3=FULL         355   349              
MP4 381 307     353       361 355        
B2PLYP         350                 362
B2PLYP=FULLultrafine         350R               362R 365R
Configuration interaction CID   309     354       360 356        
CISD   308     353       360 356        
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 377 306   302 353 353 347 359 359 355        
QCISD(T)   306 328 302 352   346 360 360 354        
Coupled Cluster CCD 380 308   304 354 354 348 360 360 355        
CCSD(T)   306 328 302 353   353 360 360 354        
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 309   314   322 347     356
density functional B3LYP 299   305   313 355     363
PBEPBE                 367
Moller Plesset perturbation MP2 303   308   317 346     358
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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