return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies

Calculated Frequencies for SiGe (Silicon Germanium) 3Σ C∞v

19 07 18 15 43
InChI=1S/GeSi/c1-2 INChIKey=


Click on an entry for details.
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 260
PM3 357
PM6 504
composite G3 472
G3B3 407
G4 432
CBS-Q 480

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 562 427 484 453 481 481 477 471 471 489 471 474 477 472 471 470 470 470 469 469
ROHF   421 482 449 480 480 476 470 470   469 473 475 470 468 468 467 468 468 467
density functional BLYP 578 379 420 401 408 408 405 403 403 425 408 407 405 407   362 406   362 406
B1B95 524 460 460 442 460 460 458 450 450 468 452 453 455 451   451 450   451 449
B3LYP 520 400 443 423 436 436 434 429 429 449 433 433 432 432 432 429 431 432 429 431
B3LYPultrafine   400     436 436 434 429   449 433 433 432 432   429 431   429 431
B3PW91 524 409 453 435 451 451 448 443 443 461 446 445 446 444   443 443   443 443
mPW1PW91 525 413 459 440 458 458 455 449 449 466 452 452 452 450   449 449   449 449
M06-2X 531 428 462 441 467 467 464 457 457 473 459 457 459 455   455 454   455 454
PBEPBE 591 394 436 420 431 431 428 424 424 444 428 427 427 426   424 425   424 425
PBEPBEultrafine   394     431 431 428 424   444 428 427 427 426   424 425   424 425
PBE1PBE 528 459 459 441 458 458 456 450 450 467 452 452 453 451   450 450   450 450
HSEh1PBE 526 411 457 437 454 454 452 446 446 464 449 449 450 448   446 447   446 447
TPSSh 529 404 450 434 450 450 448 442 442 460 445 444 445 443 443 442 442 443 442 442
wB97X-D 531 423 474 448 469 469 466 460 460 476 462 463 463 460 460 459 459 460 459 459
B97D3 573 382 424 408 419 419 417 412 412 432 417 416 415 415 415 411 414 415 411 414
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 483 444 451 438 439 439 437 435 435 459 443 443 441 451 454 436 450 456 436 450
MP2=FULL 484 444 454 437 446 446 443 439 439 480 452 443 444 460 452 438 463 456 438 464
ROMP2 482 453 453 503 440 440 438 437 437 459 442 445 442 450   436     437 450
MP3         438   436       442 440 437 448         431 447
MP3=FULL   431 453 431 444 444 441 436 436 474 446 439 440 455   433 457   432  
MP4   420     423       418   427 424 422 434   417 433   417 433
MP4=FULL   420     428       421   434   425 443   419 446   419 447
B2PLYP 493 545 482 589 437 437 435 499 499 495 479 436 500 476   482 468   480 468
B2PLYP=FULL 494 545 479 588 439 439 437 486 486 483 468 436 495 471   478 463   476 463
B2PLYP=FULLultrafine 494 545 479 588 439 439 437 486 486 483 468 436 495 471   478 463   476 463
Configuration interaction CID   425 465 435 454     449     457   453 467         448 466
CISD   404 462 424 450     446     454   451 464         446 464
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   367 448 402 435 435 433 431 431 457 441 438 436 448   431 446   430 447
QCISD(T)         424     421     428 425 423 434   418 433   417 433
QCISD(T)=FULL         429   427       433   426 442 434 420 444 438 419 445
QCISD(TQ)         421   420       425   420 432   415 431 438 414 431
QCISD(TQ)=FULL         dnf   425       dnf   423 dnf   417 dnf dnf 416 dnf
Coupled Cluster CCD   426 454 431 442 442 440 439 439 464 448 445 442 456   437 453   437  
CCSD         438 438 436 434 434 459 443 440 438   452 433 448 454 432 448
CCSD=FULL         444         474 449 440 440 457   435 460 dnf 434 dnf
CCSD(T)         426 426 424 422 422 447 429 427 425 436 438 419 435 441 419 435
CCSD(T)=FULL         431           435 427 427 443 436 422 446 440 421 447
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 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 428   410   430 427     475
ROHF                 472
density functional BLYP                 410
B1B95                 453
B3LYP 396   360   400 394     435
B3LYPultrafine                 435
B3PW91                 447
mPW1PW91                 453
M06-2X                 458
PBEPBE                 429
PBEPBEultrafine                 429
PBE1PBE                 453
HSEh1PBE                 450
TPSSh                 446
wB97X-D 417   417   417 418     464
B97D3                 418
Moller Plesset perturbation MP2 525   338   490 472     455
MP2=FULL                 457
ROMP2                 454
MP3                 450
MP3=FULL                 451
MP4                 dnf
MP4=FULL                 439
B2PLYP                 484
B2PLYP=FULL                 483
B2PLYP=FULLultrafine                 483
Configuration interaction CID                 472
CISD                 470
Quadratic configuration interaction QCISD                 450
QCISD(T)                 437
QCISD(T)=FULL                 439
QCISD(TQ)                 434
QCISD(TQ)=FULL                 dnf
Coupled Cluster CCD                 458
CCSD                 452
CCSD=FULL                 455
CCSD(T)                 439
CCSD(T)=FULL                 441
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.
Browse
PreviousNext