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 LiP (Lithium monophosphide) 3Σ C∞v

19 07 18 15 43
InChI=1S/Li.P 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 467
PM3 429
PM6 529
composite G2 479
G3 479
G3B3 475
G4 481
CBS-Q 479

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 425 458 481 433 479 479 477 485 485 492 496 480 486 497 496 485 494 495 487 494
ROHF   489 494 469 490 490 486 493 493   501 489 497 503 501 493 500 500 495 500
density functional BLYP 609 464 466 444 458 458 454 461 461 462 467 453 467 467   461 468   462 468
B1B95 617 485 485 465 471 471 dnf 474 474 475 480 471 476 478   473 478   dnf dnf
B3LYP 616 478 481 458 475 475 471 478 478 481 485 472 483 486 488 478 486 487 479 486
B3LYPultrafine   478     475 475 470 478   481 485 472 483 486   478 486   479 486
B3PW91 616 478 481 457 475 475 471 479 479 481 487 473 482 487   479 487   479 488
mPW1PW91 617 481 484 460 478 478 475 482 482 485 491 477 485 491   481 491   483 491
M06-2X 572 453 473 452 487 487 482 495 495 494 501R 488 494 499   488 497   488 496
PBEPBE 617 470 471 448 463 463 460 468 468 468 475 460 471 474   467 475   468 476
PBEPBEultrafine   468     463 463 459 468   469 475 459 471 475   466 476   468 476
PBE1PBE 618 485 485 461 479 479 476 484 484 486 492 478 486 492   483 492   484 492
HSEh1PBE 616 480 483 460 477 477 473 481 481 483 489 476 484 489   481 489   482 489
TPSSh 620 480 481 458 476 476 473 480 480 481 488 474 483 487 487 479 487 487 480 487
wB97X-D 604 471 492 457 471 471 470 465 465 466 469 468 466 470 470 462 468 469 461 469
B97D3 578 449 454 431 449 449 447 452 452 454 457 447 459 457 460 456 458 459 456 458R
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 468 471 472 453 484 484 480 491 491 486 485 467 476 488 490 464 484 487 466 484
MP2=FULL 471 472 472 454 486 486 481 492 492 493 489 467 475 496 499 460 497 499 463 500
ROMP2 603 486 486 454 497 497 492 500 500 493 491 481 488 495   473     dnf dnf
MP3         484   480       485 463 473 488         462 485
MP3=FULL   469 468 450 485 485 480 493 493 493 489 463 472 496   452 498   454 501
MP4   468     480       488   483 459 470 487   457 482   459 482
MP4=FULL   468     482       490   487   469 494   448 496   450 499
B2PLYP 625 477 482 455 482 482 478 486 486 486 489 476 485 491   477 489   478 489
B2PLYP=FULL 626 477 482 455 483 483 478 487 487 489 490 476 485 493   476 493   478 494
B2PLYP=FULLultrafine 626 477 482 455 483R 483 478 487 487 483 490 475 484R 493R   476 493   477 494
Configuration interaction CID   464 466 444 481     489     489   473 492         465 488
CISD   450 463 425 479     488     489   471 491         464 488
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   445 459 419 477 477 473 485 485 485 486 457 469 489   459 485   461 485
QCISD(T)         474     482     482 453 465 486   454 482   456 482
QCISD(T)=FULL         476   470       486   464 494 499 446 496 499 447 499
QCISD(TQ)         473   469       481   464 485 488 453 481 485 455 481
QCISD(TQ)=FULL         475   470       485   463 493 498 445 496 dnf 446 498
Coupled Cluster CCD   463 464 444 480 480 476 488 488 486 487 459 471 490   460 485   462 485
CCSD         477 477 474 486 486 486 486 458 469 489 492 459 486 490 461 486
CCSD=FULL         479         493 491 458 468 498 503 451 500 503 453 502
CCSD(T)         475 475 471 483 483 483 482 453 466 486 488 454 482 486 457 482
CCSD(T)=FULL         476           486 453 465 494 499 446 496 500 447 499
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 427 468 428 470 433 441     498
ROHF                 503
density functional BLYP                 470
B1B95                 481
B3LYP 446 462 445 464 463 466     489
B3LYPultrafine                 489
B3PW91                 490
mPW1PW91                 494
M06-2X                 498
PBEPBE                 478
PBEPBEultrafine                 478
PBE1PBE                 495
HSEh1PBE                 492
TPSSh                 489
wB97X-D 463 456 447 468 456 457     471
B97D3                 458
Moller Plesset perturbation MP2 445 456 444 465 466 463     489
MP2=FULL                 492
ROMP2                 496
MP3                 489
MP3=FULL                 492
MP4                 487
MP4=FULL                 490
B2PLYP                 493
B2PLYP=FULL                 494
B2PLYP=FULLultrafine                 494
Configuration interaction CID                 492
CISD                 492
Quadratic configuration interaction QCISD                 490
QCISD(T)                 486
QCISD(T)=FULL                 489
QCISD(TQ)                 486
QCISD(TQ)=FULL                 489
Coupled Cluster CCD                 490
CCSD                 490
CCSD=FULL                 494
CCSD(T)                 486
CCSD(T)=FULL                 490
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