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Calculated Frequencies for S2 (Sulfur diatomic) 3Σg D∞h

19 07 18 15 43
InChI=1S/S2/c1-2 INChIKey=MAHNFPMIPQKPPI-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 AM1 915
PM6 723
composite G2 814
G3 814
G3B3 701
G3MP2 814
G4 716
CBS-Q 814
molecular mechanics DREIDING 1016

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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 934 632 825 686 814 814 809 792 792 822 819 801 812 817 818 803 815 817 822 821 819 813 821 802 802 814
ROHF   635 828 691 819 819 816 801 801   823 805 811 818 820 807 817 821   822         806 817
density functional LSDA 797 562 718 605 705 705 702 690 690 721     707 716   706       723            
BLYP 753 521 665 557 652 653 649 633 632 668 667 643 655 663   652 661     668         652 660
B1B95 819 578 744 625 736 729 726 714 714 745 dnf 731 730 747 744 728 739 744   747 747 732 747   735 745
B3LYP 801 557 715 600 702 702 699 683 683 716 716 693 703 710 713 701 709 713   716 715 703 715 699 699 709
B3LYPultrafine   559     702 701 698 683   716 716 693 702 710   700 709     716         699 709
B3PW91 815 570 734 618 722 722 720 707 707 738 738 716 724 733   721 732     739         721 732
mPW1PW91 827 581 747 628 735 735 732 719 719 750 750 729 736 745   733 744     751         733 744
M06-2X 853 600 760 643 757 753 750 737 737 763 764 746 753 760   750 759     765         749 759
PBEPBE 779 541 696 586 684 684 681 666 666 702 701 679 687 696   687 695     702       686 686 695
PBEPBEultrafine   545     685 685 682 667   703 702 679 688 696   687 695     702         686 695
PBE1PBE 831 749 749 628 737 738 735 721 721 753 752 731 739 748   736 746     754         736 746
HSEh1PBE 828 578 746 625 734 734 732 717 717 750 749 728 735 744   733 743     750         732 743
TPSSh 803 561 718 604 707 711 704 695 695 727 726 706 712 720 724 710 721 724   728         710 721
wB97X-D 833 606 762 652 743 743 741 725 725 755 756 737 748 751 754 744 750 754   757         744 750
B97D3 764 528 692 569 675 675 672 655 655 692 693 668 680 687 691 678 687 691   694         677 687
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 740 459 713 499 698 698 695 679 679 717 723 689 693 712 723 683 711 723   720 718 696 719 677 682 711
MP2=FULL   458 712 498 699 699 695 679 679 725 725 690 693 719 727 683 721 727 708 727 730 698 722 678 681 722
ROMP2 739 699 699 469 679 679 675 655 655 699 700 670 679 692   659       700         657 687
MP3         728   728       743 717 721 736           741         708 733
MP3=FULL   539 743 580 729 729 725 709 709 746 745 718 722 741   709 742     748         708 744
MP4   495     693     664 664   706 675 684 698   673 696     703         672 696
MP4=FULL   494     693       663   707   684 704   672 706     710         671 707
B2PLYP   512 709 555 696 696 692 675 675 713 713 686 695 706   689 704     713         688 704
B2PLYP=FULL   510 710 555 696 696 692 675 675 714 714 686 695 708   689 707     715         688 708
B2PLYP=FULLultrafine   512 710 555 696 696 692 675 675 714 714 686 695 708   689 707     715         688 708
Configuration interaction CID   553 769 595 756     737     776   751 769           775         741 768
CISD   546 764 588 750     730     772   746 765           771         737 764
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   523 739 563 725 725 720 701 701 742 744 713 721 737   710 735     743         709 735
QCISD(T)         704     677     718 689 696 710   684 708     716         683 708
QCISD(T)=FULL         705   699       721   696 717 726 684 718 725   724         682 720
QCISD(TQ)         702   697       716   694 709 721 681 706 721             680 706
QCISD(TQ)=FULL         702   697       720   695 716 725 681 717 dnf             680  
Coupled Cluster CCD   533 750 575 736 736 732 715 715 751 755 725 730 747   720 745     753 751       719 745
CCSD         728 728 724 705 705 745 747 717 724 740 752 713 738     746         712 738
CCSD=FULL         729         752 750 718 725 747 756 713 748 756   754         711 749
CCSD(T)         706 706 701 680 680 720 720 691 698 712 724 686 709 724   718 dnf 701 718   685 710
CCSD(T)=FULL         706           722 692 698 719 728 686 720 727   726 727 703 721   684 721
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ 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 701 812 699 807 664 647     820
ROHF                 821
density functional BLYP                 666
B1B95 625 723             751
B3LYP 607 699 606 697 569 562     715
B3LYPultrafine                 715
B3PW91                 738
mPW1PW91                 750
M06-2X                 764
PBEPBE                 702
PBEPBEultrafine                 702
PBE1PBE                 752
HSEh1PBE                 749
TPSSh                 727
wB97X-D 655 747 654 744 610 614     756
B97D3                 692
Moller Plesset perturbation MP2 518 702 515 697 474 468     720
MP2=FULL                 722
ROMP2                 700
MP3                 741
MP3=FULL                 743
MP4                 dnf
MP4=FULL                 705
B2PLYP                 712
B2PLYP=FULL                 713
B2PLYP=FULLultrafine                 713
Configuration interaction CID                 775
CISD                 771
Quadratic configuration interaction QCISD                 743
QCISD(T)                 716
QCISD(T)=FULL                 718
QCISD(TQ)                 716
QCISD(TQ)=FULL                 718
Coupled Cluster CCD                 753
CCSD                 746
CCSD=FULL                 749
CCSD(T)                 718
CCSD(T)=FULL                 720
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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