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Calculated Frequencies for Al2 (Aluminum diatomic) 3Σg D∞h

19 07 18 15 43
InChI=1S/2Al INChIKey=QSDQMOYYLXMEPS-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 346
PM6 518
composite G2 316
G3 316
G3MP2 316
G4 327
CBS-Q 316
molecular mechanics DREIDING 1355

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-pCVDZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF 569 288 343 282 316 316 316 318 268 504 504 277 318 315 314 500 314 314 276 dnf 313
ROHF         313                                
density functional LSDA 486 350 378 336 353 353 352 354 354 355     352 354   351          
BLYP   308 341 291 311 311 310 312 235 316     311 315   239          
B1B95 490   378 321 350 349 348 348 348 348     348 348   347          
B3LYP 481 314 350 300 323 323 322 324 253 327 327 258 323 326   321 325 326 257    
B3LYPultrafine         321                       323        
B3PW91   332 368 320 343 343 343 345 264 346     343 345   268          
mPW1PW91 521 335 371 260 347 347 347 349 268 350     347 348   272          
M06-2X     365   320           326R                    
PBEPBE   336     341 341 341 342 254 345 343   342 343              
PBEPBEultrafine         339                                
PBE1PBE         276                                
HSEh1PBE   195     218   220             220              
TPSSh         351   351     353       352              
wB97X-D     355   342   342   342     341 342 335     335        
B97D3   305     245   243   330   333 243   336     336       336R
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-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2   466 386 318 362 362 361 363 289 483   295 357 366 369 282 365 369 286 290  
MP2=FULL   330 390 319 366 366 364 364 289       361 375 274 358 378   287 290  
MP3         299   356                            
MP3=FULL         359   357                            
MP4         354     357                          
B2PLYP         219                 339              
B2PLYP=FULL   243     277   274                            
B2PLYP=FULLultrafine         339R               336R 341R     342        
Configuration interaction CID         484     487                          
CISD         477                                
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-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   310     344 344 457 346         447 342              
QCISD(T)         348     437                          
Coupled Cluster CCD         345     347                          
CCSD         343     465                          
CCSD(T)         348 349   444     284   277 284   272 282   277 284  
CCSD(T)=FULL         295               278 289   273 290   278 284  
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-pCVDZ cc-pCVTZ 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 259 278 256 276 253 231     317
density functional B1B95 251 338              
B3LYP 241 256 241 255 235 215     327
PBEPBE                 344
Moller Plesset perturbation MP2 258 295 257 291 253 226     368
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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