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Calculated Frequencies for PSe (Phosphorus monoselenide) 2Π C∞v

19 07 18 15 43
InChI=1S/PSe/c1-2 INChIKey=DFRFKDSWUNYYGW-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 PM3 493
PM6 524
composite G2 419
G3 418
G3B3 553
G4 570
CBS-Q 416

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-pVTZ
hartree fock HF 466 510 437 558 675 419 415 407 407 448 421 406 410 417 418 413 442 419 417
ROHF   505 647 552 631 631 624 623 623   629 622 629 627 627 621 626 627  
density functional LSDA 635   592 516 572 572 567 568 568 601 578 569 571 576   568 575    
BLYP 605 447 554 477 532 532 527 525 525 562 537 525 530 534   527 533    
B1B95 664   612 529 598 598 592 591 591 623 dnf 591 596 597   592 596    
B3LYP 633 471 588 507 568 568 562 562 562 596 572 562 567 570 571 563 569 571  
B3LYPultrafine   470     566 566 561 560     572 560 565 567   562 567    
B3PW91 641 477 600 518 582 582 577 577 577 609 586 577 581 584   577 583    
mPW1PW91 645 479 607 523 590 590 585 585 585 617 594 585 589 592   585 591    
M06-2X 637 480 621 546 596 596 591 591 591 622 603R 587 596 595   592 595    
PBEPBE 622 461 574 496 556 556 550 549 549 584 559 549 554 557   551 556    
PBEPBEultrafine   dnf     554 554 549 548     559 548 553 555   550 554    
PBE1PBE 649   609 523 592 592 587 587 587 619 596 586 591 593   587 592    
HSEh1PBE 646 479 606 520 588 588 583 583 583 615 592 583 587 590   584 589    
TPSSh 637 470 592 510 577 577 572 571 571 605 581 571 574 578 579 571 578 579  
wB97X-D 650 494 615 539 602 602 597 599 599 628 608 599 603 604 604 599 603 604  
B97D3 610 450 568 486 545 545 539 537 537 573 548 539 543 547 548 540 547 548 545R
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-pVTZ
Moller Plesset perturbation MP2 666 463 641 502 625 625 619 616 616 643 615 612 608 612 624 592 607 627  
MP2=FULL 666 463 644 502 635 635 628 623 623 676 627 610 611 621 630 593 623 634  
ROMP2 629   598 487 579 579 574 572 572 611 589 575 581 590   573      
MP3         650   643       635 633 628 631          
MP3=FULL   319 488 346 481 481 465 457 457 666 564 446 460 544   463 568    
MP4   426     568       575   576 552 563 563   dnf 566    
MP4=FULL   425     574       578   583   565 570   dnf 580    
B2PLYP 775 616 704 695 687 687 689 680 680 642 638 688 706 652   689 649    
B2PLYP=FULL 777 617 703 697 685 685 687 679 679 637 634 690 705 650   688 644    
B2PLYP=FULLultrafine 776 617 702 696 684R 685 686 678 678 636 633 689 704R 648R   687 643    
Configuration interaction CID   469 685 519 671     664     658                
CISD   447 655 492 639     631     636                
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-pVTZ
Quadratic configuration interaction QCISD   355 574 413 554 554 547 545 545 593 569 547 551 569   545 569    
QCISD(T)         dnf     dnf     590 528 dnf 549   562 585    
QCISD(T)=FULL         573   567       598   571 598 608 565 594 609  
QCISD(TQ)         dnf   dnf       dnf   dnf 560 dnf dnf dnf dnf  
QCISD(TQ)=FULL         dnf   569       dnf   573 dnf dnf 566 dnf dnf  
Coupled Cluster CCD   314 478 348 459 459 447 449 449 562 518 446 453 504   456 509    
CCSD         573         609 586 567 572 586 597 565 585 598  
CCSD=FULL         578         623 593 568 574 592 601 566 595 603  
CCSD(T)         555 dnf 551 dnf dnf 598 576 538 557 558 dnf dnf dnf dnf  
CCSD(T)=FULL         560           582 539 559 565 dnf 553 580 dnf  
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-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 548   547   524 529     418
density functional B3LYP 495   495   472 482     572
PBEPBE                 559
wB97X-D 526   525   501 498      
Moller Plesset perturbation MP2 495   495   474 481     621
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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