| |
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 | |
| semi-empirical | AM1 | 548R |
|---|---|---|
| PM3 | 1192R | |
| PM6 | 588R | |
| composite | G2 | 13R |
| G3 | 13R | |
| G3B3 | 440R | |
| G4 | 467R | |
| CBS-Q | 13R |
| 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 | 653R | 41R | 42R | 13R | 13R | 13R | 283R | 10R | 10R | 441R | 452R | 3R | 17R | 439R | 455R | 381R | 445R | 454R | 387R | 447R |
| ROHF | 576R | 601R | 548R | 581R | 581R | 575R | 578R | 578R | 591R | 534R | 584R | 597R | 597R | 583R | 593R | 595R | 584R | 594R | |||
| density functional | BLYP | 578R | 426R | 457R | 398R | 432R | 432R | 428R | 426R | 426R | 452R | 441R | 383R | 435R | 441R | 428R | 439R | 430R | 440R | ||
| B1B95 | 604R | 424R | 424R | 373R | 421R | 421R | 428R | 420R | 420R | 458R | 455R | 359R | 420R | 452R | 434R | 454R | 435R | 454R | |||
| B3LYP | 600R | 419R | 457R | 394R | 440R | 440R | 444R | 437R | 437R | 467R | 461R | 386R | 442R | 459R | 462R | 445R | 460R | 462R | 447R | 460R | |
| B3LYPultrafine | 419R | 440R | 440R | 444R | 437R | 467R | 461R | 386R | 442R | 459R | 445R | 460R | 447R | 460R | |||||||
| B3PW91 | 614R | 426R | 462R | 401R | 451R | 451R | 455R | 449R | 449R | 478R | 474R | 394R | 451R | 473R | 457R | 474R | 458R | 474R | |||
| mPW1PW91 | 624R | 425R | 463R | 401R | 456R | 456R | 461R | 454R | 454R | 485R | 482R | 398R | 456R | 481R | 464R | 481R | 465R | 482R | |||
| M06-2X | 628R | 402R | 479R | 391R | 458R | 458R | 461R | 452R | 452R | 483R | 480R | 392R | 460R | 473R | 468R | 476R | 469R | 477R | |||
| PBEPBE | 597R | 435R | 466R | 409R | 445R | 445R | 442R | 440R | 440R | 465R | 456R | 395R | 447R | 457R | 442R | 455R | 443R | 456R | |||
| PBEPBEultrafine | 435R | 445R | 445R | 442R | 440R | 465R | 456R | 395R | 447R | 457R | 442R | 455R | 443R | 456R | |||||||
| PBE1PBE | 623R | 461R | 461R | 398R | 452R | 452R | 456R | 450R | 450R | 481R | 478R | 395R | 452R | 477R | 460R | 478R | 461R | 478R | |||
| HSEh1PBE | 619R | 420R | 460R | 396R | 452R | 452R | 456R | 450R | 450R | 480R | 477R | 393R | 452R | 476R | 459R | 476R | 461R | 477R | |||
| TPSSh | 633R | 447R | 476R | 425R | 470R | 470R | 469R | 468R | 468R | 491R | 486R | 416R | 472R | 488R | 489R | 471R | 486R | 489R | 472R | 486R | |
| wB97X-D | 600R | 419R | 462R | 381R | 437R | 437R | 446R | 434R | 434R | 469R | 465R | 373R | 436R | 469R | 469R | 453R | 471R | 470R | 455R | 472R | |
| B97D3 | 567R | 376R | 410R | 356R | 389R | 389R | 387R | 382R | 382R | 404R | 395R | 335R | 392R | 395R | 397R | 387R | 394R | 398R | 389R | 396R | |
| 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 | 650R | 271R | 547R | 426R | 565R | 565R | 576R | 573R | 573R | 597R | 590R | 591R | 570R | 607R | 582R | 602R | 610R | 584R | 602R | |
| MP2=FULL | 646R | 241R | 535R | 418R | 562R | 562R | 573R | 565R | 565R | 587R | 574R | 582R | 569R | 596R | 601R | 574R | 598R | 574R | 600R | ||
| ROMP2 | 677R | 493R | 493R | 402R | 507R | 507R | 508R | 512R | 512R | 541R | 530R | 339R | 506R | 539R | 508R | 509R | 532R | ||||
| MP3 | 501R | 519R | 553R | 522R | 505R | 559R | 536R | 566R | |||||||||||||
| MP3=FULL | 54R | 405R | 92R | 496R | 496R | 516R | 497R | 497R | 549R | 537R | 513R | 503R | 558R | 526R | 563R | 527R | 566R | ||||
| MP4 | 54R | 475R | 487R | 538R | 498R | 476R | 542R | 517R | 551R | 520R | 551R | ||||||||||
| MP4=FULL | 54R | 471R | 479R | 524R | 475R | 541R | 511R | 549R | 512R | 553R | |||||||||||
| B2PLYP | 623R | 402R | 458R | 388R | 457R | 457R | 465R | 459R | 459R | 496R | 491R | 405R | 457R | 492R | 470R | 492R | 471R | 493R | |||
| B2PLYP=FULL | 622R | 402R | 458R | 388R | 457R | 457R | 466R | 458R | 458R | 495R | 488R | 403R | 457R | 494R | 468R | 495R | 470R | 498R | |||
| B2PLYP=FULLultrafine | 622R | 402R | 458R | 388R | 457R | 457R | 466R | 458R | 458R | 495R | 488R | 403R | 457R | 494R | 468R | 495R | 470R | 498R | |||
| Configuration interaction | CID | 53R | 302R | 23R | 461R | 471R | 542R | 462R | 546R | 507R | 553R | ||||||||||
| CISD | 52R | 312R | 23R | 401R | 411R | 497R | 401R | 499R | 449R | 506R | |||||||||||
| 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 | 52R | 307R | 24R | 317R | 317R | 356R | 324R | 324R | 446R | 449R | 286R | 315R | 447R | 382R | 452R | 385R | 454R | |||
| QCISD(T) | 364R | 382R | 464R | 325R | 363R | 468R | 413R | 469R | 415R | 470R | |||||||||||
| QCISD(T)=FULL | 364R | 398R | 463R | 364R | 483R | 502R | 408R | 488R | 497R | 413R | 496R | ||||||||||
| QCISD(TQ) | 637 | 619 | 625 | 639 | 657 | 655 | 618 | 642 | 618 | ||||||||||||
| QCISD(TQ)=FULL | 635 | 621 | 633 | 637 | 672 | 676 | 613 | 655 | |||||||||||||
| Coupled Cluster | CCD | 54R | 271R | 23R | 429R | 429R | 462R | 439R | 439R | 525R | 526R | 459R | 427R | 527R | 486R | 537R | 489R | 538R | |||
| CCSD | 322R | 322R | 356R | 332R | 332R | 446R | 452R | 291R | 320R | 451R | 473R | 379R | 455R | 474R | 382R | 457R | |||||
| CCSD=FULL | 324R | 450R | 455R | 286R | 323R | 470R | 496R | 376R | 478R | 492R | 383R | 488R | |||||||||
| CCSD(T) | 363R | 363R | 397R | 383R | 383R | 468R | 469R | 312R | 356R | 474R | 488R | 416R | 476R | 489R | 419R | 476R | |||||
| CCSD(T)=FULL | 363R | 468R | 306R | 358R | 488R | 507R | 411R | 493R | 503R | 417R | 501R | ||||||||||
| 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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 6R | 8R | 4R | 6R | 7R | 8R | 436R | ||
| ROHF | 593R | |||||||||
| density functional | BLYP | 438R | ||||||||
| B1B95 | 450R | |||||||||
| B3LYP | 379R | 436R | 380R | 432R | 432R | 388R | 457R | |||
| B3LYPultrafine | 457R | |||||||||
| B3PW91 | 470R | |||||||||
| mPW1PW91 | 477R | |||||||||
| M06-2X | 476R | |||||||||
| PBEPBE | 453R | |||||||||
| PBEPBEultrafine | 453R | |||||||||
| PBE1PBE | 474R | |||||||||
| HSEh1PBE | 472R | |||||||||
| TPSSh | 483R | |||||||||
| wB97X-D | 349R | 439R | 355R | 437R | 412R | 375R | 467R | |||
| B97D3 | 388R | |||||||||
| Moller Plesset perturbation | MP2 | 14R | 548R | 326R | 555R | 547R | 478R | 599R | ||
| MP2=FULL | 578R | |||||||||
| ROMP2 | 535R | |||||||||
| MP3 | 559R | |||||||||
| MP3=FULL | 540R | |||||||||
| MP4 | 540R | |||||||||
| MP4=FULL | 523R | |||||||||
| B2PLYP | 490R | |||||||||
| B2PLYP=FULL | 486R | |||||||||
| B2PLYP=FULLultrafine | 486R | |||||||||
| Configuration interaction | CID | 545R | ||||||||
| CISD | 497R | |||||||||
| Quadratic configuration interaction | QCISD | 443R | ||||||||
| QCISD(T) | 462R | |||||||||
| QCISD(T)=FULL | 456R | |||||||||
| QCISD(TQ) | 646 | |||||||||
| QCISD(TQ)=FULL | 648 | |||||||||
| Coupled Cluster | CCD | 527R | ||||||||
| CCSD | 447R | |||||||||
| CCSD=FULL | 444R | |||||||||
| CCSD(T) | 469R | |||||||||
| CCSD(T)=FULL | 462R |
| Browse | |
|---|---|
| Previous | Next |