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Calculated Frequencies for As2 (Arsenic diatomic) 1Σg D∞h

19 07 18 15 43
InChI=1S/As2/c1-2 INChIKey=FFCZHQLUEDCQKI-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 PM6 446
composite G4 449

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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 586 452 522 487 521 521 517 510 510 541   513 518 512 511 511 511
density functional LSDA 518 464 464 435 457 457 455 450 450 482     453 454 450 453  
BLYP 497 372 435 402 426 426 424 418 418 456     421 422      
B1B95 540   480 449 475 475 474 467 467 498     472 469 469 468  
B3LYP 517 398 463 430 455 455 453 448 448 481   450 451 451 448 451  
B3LYPultrafine         453                     448  
B3PW91 521 404 470 439 465 465 464 458 458 490     462 461      
mPW1PW91 528 409 476 446 472 472 471 465 465 496     469 467 466 467  
M06-2X     500               482R            
PBEPBE 506 382 446 416 442 442 441 435 435 470     438 438 435 437  
PBE1PBE         473                        
TPSSh         463   462     486       458      
wB97X-D     495   486   483   478     481 483 480   480  
B97D3   382     437   435   427   432 431   432   432 427R
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 404 288 399 322 389 389 390 378 379 437   393 391 406 388 405  
MP2=FULL 405 287 401 322 397 397 397 386 386 452     393 412 390 416  
MP3         465                        
MP3=FULL         470   470                    
MP4   310     397       383         402      
B2PLYP                           425      
B2PLYP=FULLultrafine         425R               421R 425R   425  
Configuration interaction CID   393 480 427 471     464                  
CISD   390 478 424 468     461                  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   352 449 387 439 439 438 431 431 480     442 455 438 454  
QCISD(T)         418               421 432      
Coupled Cluster CCD   359 455 394 446 446 446 439 439 486     449 463 446 462  
CCSD         442               445 457      
CCSD(T)         419               422 433 418 433  
CCSD(T)=FULL         425               424 438 419 441  
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 aug-cc-pVDZ aug-cc-pVTZ 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 466   466   454 466     514
density functional B3LYP 412   412   400 415     453
PBEPBE                 439
Moller Plesset perturbation MP2 301   301   288 309     409
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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