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Calculated Frequencies for P2 (Phosphorus diatomic) 1Σg D∞h

19 07 18 15 43
InChI=1S/P2/c1-2 INChIKey=FOBPTJZYDGNHLR-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 936
PM3 555
PM6 835
composite G2 908
G3 908
G3B3 796
G4 805
CBS-Q 908
molecular mechanics DREIDING 1265

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 daug-cc-pVTZ
hartree fock HF 1083 801 926 819 908 908 906 909 909 913 915 908 913 912 912 904 909 912 922 915 913 914 914 909
density functional LSDA 923 701 809 719 786 786 785 790 790 794   789 788 796   785 796   799 801 801      
BLYP 890 667 772 686 748 749 747 749 748 757   751 753 758   748     762 762 762      
B1B95 956   825 750 824 819 818 821 821 823   826 821 829   823 828   834 832 832      
B3LYP 941 708 819 726 796 796 794 798 798 805 811 798 801 806 808 796 805 808 811 810 809      
B3LYPultrafine         798             800 802 807   798 806       809      
B3PW91 951 719 828 738 810 810 809 814 814 817   813 813 818   809     822 822 821      
mPW1PW91 963 728 838 747 821 821 820 825 825 828   824 824 829   819 828   833 832 832      
M06-2X 983 727 880 743 863 863 861 865 865 865 858R 864 863 867   857 867   871 869 869      
PBEPBE 908 684 789 703 770 770 769 771 771 778 783 772 773 778   770 777   782 782 781      
PBEPBEultrafine         771             773 774 779   771 779       781      
PBE1PBE 966   838 748 822 822 820 825 825 829   824 825 829   820 828       832      
HSEh1PBE 963 726 834 745 817 817   820 820 824   819 820 824   815 824   829 828 828      
TPSSh   708 816 728 803 803 802 806   809   804 805 810   801 809       812      
wB97X-D     859   838   837   844     840 837 846     846              
B97D3   681     768   766   771   785 771   779     779             779R
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 685 492 741 537 715 715 714 717 717 724   714 708 728 737 703 726 736 722 734 731 711 732  
MP2=FULL 687 490 743 536 718 718 716 718 717 733   712 710 735 740 705 738 740 725 743 745 713 737  
MP3         837   835         831 825 833         833 835 832      
MP3=FULL         838   837         830 827 838             842      
MP4   523     728     722 721     715 713 724   705 723   726 730 728      
MP4=FULL   520     729       720       715 732   707 736       741      
B2PLYP 853 624 781 650 757 757 755 758 758 766   758 758 766   753 765   770 772 770      
B2PLYP=FULL 853 623 781 650 757 757 756 758 758 768   757 759 768   753 769       774      
B2PLYP=FULLultrafine         758R               760R 769R     769              
Configuration interaction CID   697 860 723 840     843                         852      
CISD   691 854 717 833     836                         847      
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   631 811 660 788 788 787 790 790 798   786 785 802   780 801   795 806 805      
QCISD(T)         764     764       756 752 767   745 765   761 770 769      
Coupled Cluster CCD   644 825 673 803 803 802 806 806 812   802 798 817   793 815   808 821 819      
CCSD         794     797       793 791 808 818 785 806 818 801 811 810      
CCSD=FULL         797             793 793 815 821 787 818 822     824      
CCSD(T)   612     766 766 764 766 766   778 759 754 770 780 747 768 780 764 774 772 756 774  
CCSD(T)=FULL         768             758 757 777 784 749 780 784 765 778 785 759 777  
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 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 808 914 805 896 798 808     914
density functional B1B95 723 810              
B3LYP 711 800 710 786 698 709     810
PBEPBE                 781
Moller Plesset perturbation MP2 531 707 531 695 514 509     737
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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