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Calculated Frequencies for AlS (Aluminum sulfide) 2Σ C∞v

19 07 18 15 43
InChI=1S/Al.S INChIKey=SLWLWUJHXQUDJS-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 719
PM6 785
composite G2 615
G3 615
G3MP2 615
G4 595
CBS-Q 615
molecular mechanics DREIDING 1062

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 daug-cc-pVTZ
hartree fock HF 684 443 637 422 615 615 614 620 621 619 622 608 591 606 616 584 606 615 617 605
ROHF   571 694   681 681 679 683         668 681            
density functional LSDA 782 578 634 562 619 619 618 624 624 622     606 619   601        
BLYP 740 536 591 516 571 570 568 573 573 574     561 571   555        
B1B95 769   632 549 622 620 dnf 623 623 618     605 615   dnf        
B3LYP 751 544 611 525 592 592 590 595 595 595 596 589 579 591   572 589 594 596  
B3LYPultrafine         592                       589      
B3PW91 766 564 630 547 616 616 615 620 619 617     601 613   595        
mPW1PW91 770 567 635 550 623 623 621 626 625 623     607 619   601        
M06-2X     636   621           622R                  
PBEPBE 761 558     600 600 598 602 602 602 603   587 598         602  
PBEPBEultrafine         598                              
PBE1PBE         622                              
HSEh1PBE   563     618   616             614            
TPSSh         621   619     621       616            
wB97X-D     650   626   624   629     620 624 620     619      
B97D3   533     579   577   579   581 575   577     576     579R
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 840 676 713 652 707 707 703 702 702 703   702 695 703 707 683 701 707 699  
MP2=FULL 842 676     706 706 701 699 699       696   704 683     688  
MP3         652   652                          
MP3=FULL         650   646                          
MP4         669     665           654            
B2PLYP         623   620             616            
B2PLYP=FULL   566     623   620                          
B2PLYP=FULLultrafine         623R               607R 618R     616      
Configuration interaction CID         640     640                        
CISD         629                              
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   524     603 602 600 605 604       573 589         594  
QCISD(T)         612     615                        
Coupled Cluster CCD         635     633                        
CCSD         610     612                        
CCSD(T)         624 624   625     616     611            
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 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 419 607 419 606 424 418     619
density functional B1B95 544 594              
B3LYP 517 587 517 584 522 528     596
PBEPBE                 602
Moller Plesset perturbation MP2 623 683 626 687 644 658     700
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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