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Calculated Frequencies for SiCl (Clorosilylidyne) 2Π C∞v

19 07 18 15 43
InChI=1S/ClSi/c1-2 INChIKey=SLLGVCUQYRMELA-UHFFFAOYSA-N


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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 AM1 492
PM6 441
composite G2 532
G3 532
G3B3 509
G3MP2 532R
G4 514
CBS-Q 532
molecular mechanics DREIDING 729

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 599R 434R 540R 444R 532R 532R 526R 517R 517R 533R 528R 519R 518R 529R 528R 507R 525R 527R   507R 526R
ROHF   432 540 443 532 532 526 517 517   526 519 517 528 526 506 524 526   506 524
density functional LSDA 589     464 529     516                          
BLYP 555R 423R 498R 428R 486R 486R 479R 469R 469R 494R 488R 478R 484R 487R   474R 484R     474R 484R
B1B95 586R 543R 543R 461R 532R 532R 527R 519R 519R 537R 533R 524R 525R 532R   516R 529R     515R 529R
B3LYP 573R 438R 521R 443R 509R 509R 502R 493R 493R 515R 510R 500R 504R 509R 508R 494R 506R 507R   493R 506R
B3LYPultrafine   438R     509R 509R 502R 493R   515R 510R 500R 504R 509R   494R 506R     493R 506R
B3PW91 581R 448 534 455 522 522 518 510 510R 529R 525R 515R 517 524   508R 521R     508R 521R
mPW1PW91 586R 452R 540R 459R 528R 528R 523R 516R 516R 534R 531R 521R 522R 530R   513R 527R     513R 527R
M06-2X 589R 453R 534R 458R 527R 527R 521R 511R 511R 530R 527R 517R 523R 525R   514R 521R     513R 522R
PBEPBE 571R 440R 519R 446R 508R 508R 502R 494R 494R 516R 512R 502R 505R 511R   496R 508R     496R 508R
PBEPBEultrafine   440R     508R 508R 502R 494R   516R 512R 502R 505R 511R   496R 508R     496R 508R
PBE1PBE 589R 541R 541R 460R 530R 530R 525R 517R 517R 536R 532R 523R 524R 531R   515R 528R     515R 528R
HSEh1PBE 587R 450R 538R 457R 527R 527R 521R 514R 514R 533R 529R 519R 521R 529R   512R 525R     512R 525R
TPSSh 577R 444R 527R 452R 518R 518R 513R 506R 506R 525R 522R 511R 513R 520R 519R 504R 517R 519R   504R 517R
wB97X-D 589R 456R 545R 466R 537R 537R 531R 523R 523R 542R 541R 528R 530R 536R 536R 519R 533R 535R   519R 533R
B97D3 553R 426R 504R 432R 493R 493R 487R 479R 479R 502R 497R 487R 491R 496R 495R 483R 494R 495R   482R 494R
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 593R 428R 559R 436R 547R 547R 539R 528R 528R 543R 536R 535R 532R 539R 539R 505R 531R 536R 541 505R 531R
MP2=FULL 593R 428R 559R 436R 547R 547R 539R 529R 529R 551R 539R 535R 533R 547R 539R 507R 539R 539R 549 507R 541R
ROMP2 593 560 560 435 547 547 539 529 529 544 538 536 533 540   507       506 533
MP3         546   546                            
MP3=FULL         546   539                            
MP4         539     520           533              
B2PLYP 582R 434R 536R 441R 524R 524R 517R 507R 507R 526R 520R 514R 516R 521R   499R 516R     499R 516R
B2PLYP=FULL 583R 434R 536R 441R 524R 524R 517R 507R 507R 529R 522R 514R 516R 524R   500R 519R     500R 519R
B2PLYP=FULLultrafine 583R 434R 536R 441R 524R 524R 517R 507R 507R 529R 522R 514R 516R 524R   500R 519R     500R 519R
Configuration interaction CID   425 557 433 545     528     538   528 539           505 533
CISD   422 554 429 543     526     537   526 538           505 532
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   416 551 423 539 539 532 522 522 537 532 526 523 534   499 527   537 499 528
QCISD(T)         536     517     529 523 517 526   500 517     500 524
QCISD(T)=FULL         536   528       532   518 539 532 503 531 532   503 533
Coupled Cluster CCD   423 557 431 544 544 537 526 525 539 535 531 528 537   503 530     502 530
CCSD         542 542 534 524 525 539 534 528 525 535 537 501 529 535   501 529
CCSD=FULL         542         547 537 528 526 543 537 504 537 537   504 539
CCSD(T)         538 538 530 519 520 536 530 525 522 533 534 497 524 531   497 525
CCSD(T)=FULL         538           533 525 523 540 533 500 532 533   499 535
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ 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 442R 525R 439R 520R 455R 439R     531R
ROHF                 531
density functional BLYP                 492R
B1B95                 536R
B3LYP 436R 502R 435R 500R 447R 436R     513R
B3LYPultrafine                 513R
B3PW91                 528R
mPW1PW91                 534R
M06-2X                 529R
PBEPBE                 515R
PBEPBEultrafine                 515R
PBE1PBE                 535R
HSEh1PBE                 532R
TPSSh                 523R
wB97X-D 457R 530R 456R 527R 465R 457R     543R
B97D3                 500R
Moller Plesset perturbation MP2 432R 537R 430R 532R 446R 433R     543R
MP2=FULL                 545R
ROMP2                 545
B2PLYP                 526R
B2PLYP=FULL                 526R
B2PLYP=FULLultrafine                 526R
Configuration interaction CID                 543
CISD                 542
Quadratic configuration interaction QCISD                 538
QCISD(T)                 535
QCISD(T)=FULL                 537
Coupled Cluster CCD                 541
CCSD                 540
CCSD=FULL                 541
CCSD(T)                 537
CCSD(T)=FULL                 538
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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