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 SiS (silicon monosulfide) 1Σ C∞v

19 07 18 15 43
InChI=1S/SSi/c1-2 INChIKey=DWFFKGPZNGKUPH-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 772
PM6 658
composite G2 816
G3 816
G3B3 736
G3MP2 816R
G4 743
CBS-Q 816
molecular mechanics DREIDING 1052

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 aug-cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 978R 721R 835R 723R 816R 816R 813R 814R 814R 818R 816R 814R 812R 815R 816R 800R 812R 815R 818 815R 800R 812R
density functional LSDA 867 659 754 661 732 732 731 734 734 740     730 740   725       742R    
BLYP 837R 626R 719R 628R 696R 696R 694R 694R 694R 704R 707R 698R 696R 704R   691R 702R     706R 691R 702R
B1B95 901R 783R 783R 685R 763R 763R 762R 763R 763R 767R 768R 764R 759R 766R   754R 764R     767R 753R 764R
B3LYP 878R 661R 758R 662R 736R 736R 734R 735R 735R 743R 745R 738R 735R 743R 744R 729R 741R 744R 746 744R 729R 741R
B3LYPultrafine   661R     736R 736R 734R 735R   743R 745R 738R 735R 743R   729R 741R     744R 729R 741R
B3PW91 887R 670 768 673 749 749 747 749 749R 755R 756R 750R 746 754   740R 752R     755R 740R 752R
mPW1PW91 897R 678R 776R 681R 758R 758R 757R 758R 758R 764R 765R 759R 756R 763R   749R 761R     764R 748R 761R
M06-2X 924R 701R 797R 694R 774R 774R 772R 773R 773R 776R 777R 775R 773R 776R   764R 774R     777R 764R 773R
PBEPBE 853R 641R 735R 645R 715R 715R 714R 714R 714R 722R 724R 717R 714R 721R   708R 720R   726 723R 708R 720R
PBEPBEultrafine   641R     715R 715R 714R 714R   722R 724R 717R 714R 721R   708R 720R     723R 708R 720R
PBE1PBE 900R 777R 777R 681R 759R 759R 757R 758R 758R 764R 765R 760R 756R 763R   749R 761R     764R 749R 761R
HSEh1PBE 897R 674R 774R 678R 755R 755R 754R 755R 755R 761R 762R 756R 753R 760R   746R 758R     761R 746R 758R
TPSSh 878R 659R 758R 665R 742R 742R 740R 742R 742R 747R 749R 744R 739R 746R 748R 733R 745R 747R   748R 733R 745R
wB97X-D 924R 695R 795R 700R 779R 779R 777R 779R 779R 782R 784R 778R 775R 780R 782R 766R 778R 782R   782R 766R 778R
B97D3 839R 629R 727R 634R 707R 707R 705R 705R 705R 715R 717R 709R 707R 714R 717R 702R 713R 716R   716R 702R 713R
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 aug-cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 871R 623R 775R 634R 755R 755R 753R 753R 753R 749R 751R 751R 742R 749R 753R 725R 744R 751R 752 747R 725R 744R
MP2=FULL 872R 622R 776R 634R 757R 757R 755R 753R 753R 756R 753R 750R 744R 755R 755R 727R 753R 754R 760 757R 727R 753R
MP3         795   795                         780    
MP3=FULL         796   793                         789    
MP4         701     699           712           712    
MP4=FULL                                       723    
B2PLYP 852R 628R 755R 633R 733R 733R 731R 731R 731R 737R 739R 733R 728R 736R   719R 734R     737R 718R 734R
B2PLYP=FULL 852R 628R 755R 633R 734R 734R 731R 731R 731R 739R 740R 733R 729R 738R   719R 736R     740R 719R 736R
B2PLYP=FULLultrafine 852R 628R 755R 633R 734R 734R 731R 731R 731R 739R 740R 733R 729R 739R   719R 736R     740R 719R 736R
Configuration interaction CID   678 816 681 797     796     794   784 792           791 769 788
CISD   657 804 661 784     784     787   774 785           784 760 782
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 aug-cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   591 768 592 745 745 744 745 745 751 755 742 735 753   723 749   756 753 722 749
QCISD(T)         729     726     732 723 714 729   701 726     730 701 726
QCISD(T)=FULL         732   729       735   717 737 741 704 737 741   741 704 736
Coupled Cluster CCD   665 807 669 787 787 784 785 785 780 782 782 774 780   756 775     778 756 775
CCSD         771 771 769 769 769 768 770 766 758 768 776 743 765 774   767 743 765
CCSD=FULL         773         774 773 766 761 775 778 745 774 777   778 746 774
CCSD(T)   613     741 741 739 738 739 738 744 735 726 738 747 712 734 746 742 738 712 735
CCSD(T)=FULL 850       744 744   739 739   744 735 729 746 749 715 745 749   749 715 745
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 aug-cc-pV(T+d)Z 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 712R 811R 710R 805R 726R 720R     819R
density functional BLYP                 709R
B1B95 657 740             770R
B3LYP 647R 731R 648R 728R 656R 653R     748R
B3LYPultrafine                 748R
B3PW91                 758R
mPW1PW91                 767R
M06-2X                 780R
PBEPBE                 726R
PBEPBEultrafine                 726R
PBE1PBE                 767R
HSEh1PBE                 764R
TPSSh                 751R
wB97X-D 691R 766R 690R 763R 702R 691R     785R
B97D3                 719R
Moller Plesset perturbation MP2 626R 745R 624R 742R 633R 622R     755R
MP2=FULL                 758R
B2PLYP                 742R
B2PLYP=FULL                 743R
B2PLYP=FULLultrafine                 743R
Configuration interaction CID                 797
CISD                 790
Quadratic configuration interaction QCISD                 759
QCISD(T)                 737
QCISD(T)=FULL                 739
Coupled Cluster CCD                 785
CCSD                 774
CCSD=FULL                 777
CCSD(T)                 745
CCSD(T)=FULL                 748
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