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Calculated Frequencies for AsCl (Arsenic monochloride) 3Σ C∞v

19 07 18 15 43
InChI=1S/AsCl/c1-2 INChIKey=


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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 PM3 456
PM6 410
composite G2 423
G3 428
G3B3 407
G4 413
CBS-Q 420

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 492 357 432 337 423 423 428 416 416 456   422 423 432 431 421 430 431 431
ROHF   368 433 353 423 423 428 416 416     422 423 431 430 420 429 430  
density functional LSDA 473   445 379 425 425 430 420 420 461   425 433 435   429 433    
BLYP 446 361 405 345 390 390 392 380 380 418   386 392 393   388 391    
B1B95 472   438 366 421 421 426 416 416 455   420 426 430   423 427    
B3LYP 461 371 422 356 406 406 409 397 397 436   403 409 411 409 405 409 409  
B3LYPultrafine   374     407 407 411 399       405 411 414   407 411    
B3PW91 468 376 430 362 415 415 420 409 409 448   414 419 423   416 421    
mPW1PW91 473 379 435 365 419 419 424 414 414 453   419 424 428   420 426    
M06-2X 482 384 426 356 423 423 429 416 416 457 436R 422 426 430   422 428    
PBEPBE 459 372 421 356 405 405 408 398 398 437   404 408 411   406 409    
PBEPBEultrafine   375     407 407 411 400       405 411 415   408 413    
PBE1PBE 474   436 365 421 421 425 415 415 454   421 425 430   422 428    
HSEh1PBE 472 378 435 364 418 418 423 413 413 453   419 423 428   420 425    
TPSSh 467 376 425 360 412 412 416 407 407 443   411 415 419 417 413 417 417  
wB97X-D 472 385 451 374 428 428 435 421 421 468   429 433 439 440 429 437 440  
B97D3 442 360 403 344 393 393 396 385 385 423 399 390 396 398 396 392 396 396 399R
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   370 438 362 423 423 427 413 413 457   424 426 437 438 413 431 438  
MP2=FULL   371 438 362 425 425 429 415 415 466   426 427 441 436 414 437 439  
ROMP2 484   443 341 427 427 431 418 418 461   429 430 441   417      
MP3         417   422         417 419 431          
MP3=FULL   364 432 354 419 419 423 409 409 460   418 419 434   408 431    
MP4   364     412       403     412 414 428   402 422    
MP4=FULL   365     414       404       415 432   403 427    
B2PLYP   367 430 350 414 414 417 405 405 446   412 417 422   409 419    
B2PLYP=FULL   367 430 351 414 414 418 405 405 449   413 417 423   410 420    
B2PLYP=FULLultrafine   368 431 348 416R 416 420 407 407 451   414 419R 425R   411 422    
Configuration interaction CID   361 433 348 419     411                      
CISD   351 432 331 418     410                      
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   343 427 319 413 413 417 405 405 452   414 415 431   405 426    
QCISD(T)         409     400       409 411 426   401 421    
QCISD(T)=FULL         411   415           412 430 428 402 426 431  
QCISD(TQ)         409   413           411 426 429 401 421    
QCISD(TQ)=FULL         411   415           411 430 dnf 402 dnf    
Coupled Cluster CCD   360 430 349 416 416 420 407 407 454   416 417 432   407 427    
CCSD         415         453   415 416 432 435 407 428 435  
CCSD=FULL         417         461   417 417 435 434 408 433 437  
CCSD(T)         410 410 414 401 401 450   dnf 412 427 430 402 422 430  
CCSD(T)=FULL         412             412 413 431 429 403 428 432  
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 356   361   354 363     432
density functional B3LYP 366   367   363 371     412
PBEPBE                 412
wB97X-D 381   381   380 386      
Moller Plesset perturbation MP2 383   381   381 387     441
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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