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Calculated Frequencies for TiCl (Titanium Monochloride) 4Σ C∞v

19 07 18 15 43
InChI=1S/ClH.Ti/h1H;/q;+1/p-1 INChIKey=PDBOLQCPEKXSBW-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 393
composite G2 389
CBS-Q 392

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-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 517 350 372 373 389 389 386 396 396 399   384 395 399 390 396 396
ROHF   350 372 373 389 389 386 395 395     384 395 399 390 396  
density functional LSDA 543   432 411 427 427 411 403 403 436   387 395 415 414 415  
BLYP 493 349 368 382 387 387 401 395 395 392   383 407 403 401 401  
B1B95 519   406 406 414 414 dnf 410 410 420   411 414 416 391 dnf  
B3LYP 512 382 365 400 408 408 404 402 402 413   404 409 408 404 405  
B3LYPultrafine   387     412 412 408 406       408 413 412 408 410  
B3PW91 519 385 403 403 411 411 409 408 408 417   409 412 414 409 411  
mPW1PW91 522 386 405 404 413 413 410 410 410 419   410 412 415 409 412  
M06-2X 516 377 397 398 411 411 413 412 412 419 413R 416 415 421 416 419  
PBEPBE 509 374 381 391 397 397 412 409 409 403   411 417 416 413 414  
PBEPBEultrafine   381     402 402 415 413       416 421 421 417 418  
PBE1PBE 524   406 405 414 414 412 412 412 420   411 414 416 411 414  
HSEh1PBE 523 387 406 407 415 415 413 413 413 421   413 417 418 413 416  
TPSSh 519 384 402 400 407 407 405 404 404 412   405 408 409 404 407  
wB97X-D 489 389 402 403 406 406 338 400 400 414   400 403 329 401 405  
B97D3                     392           391R
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-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 524 349 382 379 407 407 404 420 420 411   403 414 411 399 405  
MP2=FULL 524 347 381 380 413 413 414 434 434 416   413 425 428 418 426  
ROMP2 523   382 379 408 408 404 419 419 411   402 415 411 399    
MP3         408   406         405 417 414      
MP3=FULL   347 380 379 411 411 412 428 428 414   408 425 424 417 422  
MP4   349     410       423     407 419 415 403 408  
MP4=FULL   347     413       434       428 429 420 426  
B2PLYP 518 373 355 397 412 412 409 410 410 416   408 414 413 405 409  
B2PLYP=FULL 518 372 357 397 414 414 412 414 414 418   411 418 418 412 415  
B2PLYP=FULLultrafine 521 374 359 399 416R 416 414 416 416 420   414 421R 420R 415 417  
Configuration interaction CID   dnf 380 374 405     417                  
CISD   346 380 375 406     417                  
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-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   332 359 356 389 389 388 404 404 396   374 dnf dnf dnf dnf  
QCISD(T)         389     404       374 398 399 381 392  
QCISD(T)=FULL         409   412           424 430 417 427  
Coupled Cluster CCD   333 360 356 388 388 385 404 404 395   372 396 397 380 391  
CCSD         389         396   375 dnf dnf dnf dnf  
CCSD=FULL         409         413   405 424 424 418 422  
CCSD(T)         389 389   407       374 399 398 382 391  
CCSD(T)=FULL         409             404 424 426 417 424  
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-pVDZ 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 378   375   377 375     398
density functional B3LYP 398   397   394 399     408
PBEPBE                 417
wB97X-D 382   381   386 382      
Moller Plesset perturbation MP2 389   383   385 389     410
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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