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Calculated Frequencies for GeS (Germanium monosulfide) 1Σ C∞v

19 07 18 15 43
InChI=1S/GeS/c1-2 INChIKey=VDNSGQQAZRMTCI-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 460
PM3 456
PM6 542
composite G2 641
G3 629
G3B3 564
G4 573
CBS-Q 640

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 daug-cc-pVTZ
hartree fock HF 724 569 626 585 641 641 643 626 626 647   631 634 632 631 623 629 630 629
density functional LSDA 701   569 535 587 587 591 574 574 594   576 574 579   570 578    
BLYP 673 501 534 497 543 543 547 532 532 555   536 534 540   529 538    
B1B95 675   588 552 605 605 608 590 590 611   593 593 595   588 593    
B3LYP 688 525 567 529 580 580 583 567 567 589   571 570 573 573 564 572 572  
B3LYPultrafine   526     578 578 581 566       569 569 572   563 570    
B3PW91 688 530 576 541 593 593 596 580 580 601   583 582 585   577 584    
mPW1PW91 691 536 583 548 601 601 605 588 588 608   591 590 593   584 591    
M06-2X 698 540 598 554 617 617 619 602 602 622 601R 602 608 605   599 602    
PBEPBE 677 510 549 514 564 564 568 552 552 575   556 554 558   550 557    
PBEPBEultrafine   512     563 563 567 551       554 553 556   549 555    
PBE1PBE 692   583 548 601 601 605 588 588 609   591 591 593   585 591    
HSEh1PBE 692 535 581 544 598 598 602 585 585 606   588 588 590   582 588    
TPSSh 685 521 571 534 587 587 591 575 575 595   578 576 581 580 572 579 580  
wB97X-D 711 555 600 560 611 611 615 600 600 616   602 597 605 604 590 604 603  
B97D3                     552               547R
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 637 502 580 509 589 589 591 577 577 594   583 578 589 586 564 585 587  
MP2=FULL 638 502 582 508 592 592 594 580 580 610   583 580 597 590 566 596 593  
MP3         620   622         613 610 616          
MP3=FULL   546 613 556 622 622 623 608 608 633   612 611 622   595 619    
MP4   405     539       529     532 526 552   521 548    
MP4=FULL   404     541       530       528 560   524 561    
B2PLYP 644 502 562 506 573 573 577 560 560 582   565 562 570   555 567    
B2PLYP=FULL 645 503 562 506 574 574 578 561 561 588   565 563 572   555 570    
B2PLYP=FULLultrafine 647 503 562 507 573R 573 577 561 561 587   564 563R 571R   555 569    
Configuration interaction CID   540 613 550 623     610                      
CISD   524 602 533 611     600                      
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   472 565 474 573 573 577 563 563 593   569 567 587   558 585    
QCISD(T)         560     549       554 551 568   542 566    
QCISD(T)=FULL         563   567           553 576 574 544 576 576  
QCISD(TQ)         592   594           581 589 588 569 586    
QCISD(TQ)=FULL         593                   dnf 570 dnf    
Coupled Cluster CCD   531 605 540 613 613 616 602 602 619   607 604 613   589 609    
CCSD         598         609   593 591 603 602 578 600 603  
CCSD=FULL         601         622   593 592 610 606 580 609 608  
CCSD(T)         572 572   561       566 563 578 578 552 575 579  
CCSD(T)=FULL         574             566 565 585 581 554 585 584  
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 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 563   559   555 555     633
density functional B3LYP 513   512   503 507     576
PBEPBE                 561
wB97X-D 548   545   545 547      
Moller Plesset perturbation MP2 496   491   485 482     586
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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