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Calculated Frequencies for GaP (Gallium monophosphide) 3Σ C∞v

19 07 18 15 43
InChI=1S/Ga.P INChIKey=KDNRAIADFXOCMW-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 PM3 443
PM6 1276
composite G2 325
G3 311
G3B3 338
G4 348
CBS-Q 321

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 365 298 316 285 326 325 330 309 309 337   313 316 315 295 305 311 295 384
ROHF   301 302 289 297 297 296 288 288     298 302 297 298 287 292 297  
density functional LSDA 614   377 376 407 407 414 386 386 403   384 384 387   379 385    
BLYP dnf 334 335 321 353 353 359 334 334 358   336 334 339   327 336    
B1B95 467   358 348 387 387 393 365 365 388   364 368 366   361 363    
B3LYP dnf 335 346 330 366 366 372 346 346 369   347 347 349 282 340 347 282  
B3LYPultrafine   334     365 365 371 344       345 345 347   338 345    
B3PW91 dnf 342 357 346 383 383 389 363 363 384   362 363 363   357 361    
mPW1PW91 449 343 359 348 386 386 393 366 366 387   365 366 366   360 364    
M06-2X 543 348 363 349 390 390 396 367 367 390 372R 364 373 365   365 362    
PBEPBE 594 348 354 346 379 379 385 359 359 381   359 360 361   354 359    
PBEPBEultrafine   345     378 378 384 357       357 357 359   351 357    
PBE1PBE 441   360 349 388 388 394 367 367 389   366 368 368   362 366    
HSEh1PBE 442 343 359 346 384 384 391 364 364 385   363 365 365   358 363    
TPSSh 627 347 358 350 387 387 393 366 366 387   365 366 367 365 361 365 365  
wB97X-D dnf 334 360 338 383 383 388 361 361 384   361 361 363 361 351 360 360  
B97D3                     270               333R
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 379 317 372 321 389 389 396 365 365 392   374 367 393 302 354 390 304  
MP2=FULL 381 317 376 320 396 396 403 377 377 425   375 371 416 300 358 414 307  
ROMP2 dnf   435 303 487 487 499 439 439 478   447 417 479   410      
MP3         377   383         360 356 376          
MP3=FULL   313 367 314 381 381 387 358 358 408   359 359 392   344 388    
MP4   320     380       360     368 359 385   345 380    
MP4=FULL   320     385       369       363 407   349 403    
B2PLYP 604 332 360 331 378 378 384 357 357 380   360 359 366   349 362    
B2PLYP=FULL 604 332 361 331 380 380 386 360 360 388   360 360 371   350 368    
B2PLYP=FULLultrafine 606 332 359 330 380R 380 386 359 359 388   360 359R 371R   349 368    
Configuration interaction CID   311 354 312 366     347                      
CISD   319 356 319 368     349                      
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   321 360 320 369 369 373 352 352 377   356 351 371   337 367    
QCISD(T)         372     354       359 355 377   341 373    
QCISD(T)=FULL         375   380           357 393 295 345 389 300  
QCISD(TQ)         372   377           354 376 295 341 372    
QCISD(TQ)=FULL         374   380           357 391   345 dnf    
Coupled Cluster CCD   313 358 313 369 369 374 349 349 375   354 349 369   334 364    
CCSD         369         377   356 351 371   337 367 301  
CCSD=FULL         372         398   356 354 387 298 340 383 303  
CCSD(T)         373 373   355       360 355 377   342 373 298  
CCSD(T)=FULL         376             360 357 393 295 345 390 300  
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 299   298   242 251     392
density functional B3LYP 320   320   311 305     444
PBEPBE                 dnf
wB97X-D 338   337   321 320      
Moller Plesset perturbation MP2 336   335   330 317     537
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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