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Calculated Frequencies for CuCl (Copper monochloride) 1Σ C∞v

19 07 18 15 43
InChI=1S/ClH.Cu/h1H;/q;+1/p-1 INChIKey=OXBLHERUFWYNTN-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 405

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 aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 784 417 461 351 382 382 357 335 335 413 356 355       355
density functional LSDA 468 365 349 470 504 504 447 448 448 561            
BLYP     332 422 455 455 390 394 394 506            
B1B95     503 432 461 462   404 404 507            
B3LYP 495 447 494 426 459 459 394 398 398 502   388        
B3LYPultrafine                             394  
B3PW91   442 498 426 461 461 404 403 403 506            
mPW1PW91 1051 443 500 427 461 461 405 404 404 505            
M06-2X     481   433           386R          
PBEPBE   345 334 432 465 465 408 409 409 520 410          
PBEPBEultrafine         465                      
PBE1PBE         464                      
HSEh1PBE   444     466   407             411    
TPSSh         459   407     507       412    
wB97X-D     518   464   413   414     411 413 421 418  
B97D3   430     439   381   376   381 373   386 381 384R
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 aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2   417 468 397 474 474 422 396 396 507   397        
MP2=FULL   417 463 399 479 479 424 405 405 513            
MP3=FULL         430   385                  
MP4   395     486                      
B2PLYP         468                 409    
B2PLYP=FULLultrafine         469R               408R 411R 408  
Configuration interaction CID   394 440 375 434     367 367              
CISD   390 436 384 439     370 370              
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 aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   365 371 275 279 279   388 388 420            
QCISD(T)       902 873 873 375 383 383 723            
Coupled Cluster CCD   363 375 378 445 445 401 373 373 471            
CCSD       388 448 448 403 378 378 475            
CCSD(T)       382 453 453 405 380 380 486            
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 aug-cc-pVTZ 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 360   359   367 366     357
density functional B1B95 394                
B3LYP 386   387   387 393     391
PBEPBE                 406
Moller Plesset perturbation MP2 404   404   392 406     409
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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