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Calculated Frequencies for SiP (Silicon monophosphide) 2Π C∞v

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


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 686
PM3 616
PM6 1117
composite G2 468
G3 468
G3B3 680
G4 621
CBS-Q 468

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 cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 561 687 484 659 468 468 466 457 457 469 731R 456 456 469 473 461 470 473 472 472 721R 726R
ROHF 850 588 702 608 684 684 681 678 678 725 725 684 687 690 690 679 687 689 693 692 715 720
density functional LSDA 866 652 718 647 691 691 691 697 697 616   539 607 542 697 605 615 697 619 618    
BLYP 729 507 595 524 573 573 571 568 568 584 657 575 575 583   645 582   586 585 645 651
B1B95 789 645 645 577 628 628 627 626 626 638 713 632 630 637 711 627 636 710 642 641 704 707
B3LYP 763 536 632 553 610 610 608 606 606 621 688 613 613 620 621 610 619 621 623 622 676 682
B3LYPultrafine   537     610 610 608 606   683 688 612 613 619   609 618   623 622 676 682
B3PW91 772 546 638 563 621 621 620 618 618 631 702 624 623 630   691 697   633 632 691 696
mPW1PW91 780 551 646 568 629 629 627 626 626 639 709 631 631 637   627 636   641 640 698 703
M06-2X 787 569 750 573 657 657 656 654 654 663 715R 657 657 661   652 660   663 662 704 707
PBEPBE 745 524 607 541 591 591 589 586 586 601 679 593 593 599 676 590 598 676 603 602 669 672
PBEPBEultrafine   522     591 591 590 587   675 679 593 593 600   591 599   603 602 669 672
PBE1PBE 782 646 646 569 629 629 627 626 626 639 710 632 631 638   627 636   641 640 700 704
HSEh1PBE 780 654 644 565 626 626 624 623 623 637 708 628 628 703   624 634   638 637 697 702
TPSSh 765 541 623 559 613 613 611 610 697 694 698 615 614 621 695 611 620 695 624 623 687 692
wB97X-D 796 668 739 665 719 719 718 723 723 719 722 717 714 717 719 708 715 718     708 715
B97D3 732 618 687 612 660 660 658 663 663 664 668 661 662 664 666 657 663 666     657 663R
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 cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 528 378 856 408 1336 756 772 747 840 960 697 842 805 1039 1109 881 687 1114 1074 1070 670  
MP2=FULL 529 569 883 591 995 995 795 850 850 1073 702 982 906 1025 1130 896 1107 1137 1113 1094 674 700
ROMP2 761 644 644 532 627 627 625 621 621 627 712 623 617 626 710 609 696 708 629 629 682 696
MP3         1065   1087       716 767 943 1045         983 978 689 707
MP3=FULL   639 745 639 723 721 733 722 722 717 719 763 962 973   692 719   1013 989 692 718
MP4   511     859       dnf   658 748 768 893   774 881   930 901 626 648
MP4=FULL   510     876       766   661   788 925   792 960   969 936 632 661
B2PLYP 1008 690 663 704 659 659 653 639 639 641 700 645 651 637   637 633   636 637 722 699
B2PLYP=FULL 1010 691 663 704 659 659 653 639 639 642 700 645 651 638   637 634   638 636 721 701
B2PLYP=FULLultrafine 1011 928 732 1045 729R 729 722 712 712 704 700 719 733R 704R   722 700       721 701
Configuration interaction CID   605 662 615 586     633     727   710 722         815 809 700 719
CISD   549 625 565 585     599     718   701 714         690 687 693 711
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 cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   451 643 480 620 620 619 617 617 1203 684 1283 767 1305   803 1378   1687 1584 657 677
QCISD(T)         621     664     667 620 615 638   592 637   641 641 dnf 658
QCISD(T)=FULL         624   622       668   618 647 647 602 648 648 651 647 639 670
QCISD(TQ)         617   615       675   611 631 636 577 628 dnf     650 668
QCISD(TQ)=FULL             618       677   613 640 dnf 584 dnf dnf     653 678
Coupled Cluster CCD   565 718 583 634 634 641 691 691 841 713 681 959 852   956 876   894 888 685 705
CCSD         618 690 688 693 693 1582 696 616 911 636 647 955 dnf   640 639 672 689
CCSD=FULL         620         643 700 616 1012 646 649 1111 648 650 652 645 675 700
CCSD(T)         609 667 666 670 670 666 672 607 602 625 633 599 623 633 628 628 644 664
CCSD(T)=FULL         611           675 608 605 634 634 600 635 635 638 632 647 675
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 cc-pCVTZ 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 623 460 632 453 641 651     732R
ROHF                 725
density functional BLYP                 658
B1B95                 712
B3LYP 543 611 543 606 544 533     688
B3LYPultrafine                 688
B3PW91                 702
mPW1PW91                 709
M06-2X                 714
PBEPBE                 678
PBEPBEultrafine                 678
PBE1PBE                 710
HSEh1PBE                 707
TPSSh                 698
wB97X-D 647 691 645 683 656 663     721
B97D3                 668
Moller Plesset perturbation MP2 568 831 579 880 580 569     699
MP2=FULL                 704
ROMP2                 709
MP3                 718
MP3=FULL                 721
MP4                 659
MP4=FULL                 662
B2PLYP                 701
B2PLYP=FULL                 702
B2PLYP=FULLultrafine                 702
Configuration interaction CID                 729
CISD                 720
Quadratic configuration interaction QCISD                 685
QCISD(T)                 667
QCISD(T)=FULL                 669
QCISD(TQ)                 676
QCISD(TQ)=FULL                 679
Coupled Cluster CCD                 715
CCSD                 697
CCSD=FULL                 701
CCSD(T)                 673
CCSD(T)=FULL                 676
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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