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Calculated Frequencies for AlGa (Aluminum Gallium) 3Σ C∞v

19 07 18 15 43
InChI=1S/Al.Ga 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 266
PM6 856
composite G2 290R
G3 254R
G3B3 188
G4 213
CBS-Q 292R

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 355R 256R 274R 218R 218R 290R 291R 252R 252R 279R   255R 252R 250R 251R 245R 248R 251R 249
ROHF   236 279 215 273 273 273 260 260     262 262 259 258 257 257 258  
density functional LSDA 516 242 242 230 321 321 321 223 223 174   225 224 226   223 225    
BLYP dnf 185 219 200 186 186 190 195 195 208   198 196 198   195 198    
B1B95 339 299 299 224 303 303 304 287 287 297   288 288 285   286 285    
B3LYP 325 197 231 212 200 200 204 209 209 222   213 211 213 211 210 212 211  
B3LYPultrafine   195     199 199 203 207       210 209 210   208 209    
B3PW91 320 281 298 222 301 301 301 286 286 296   286 284 284   283 284    
mPW1PW91 335 282 301 225 304 304 305 289 289 299   289 288 287   286 287    
M06-2X 339 282 299 226 293 293 294 282 282 290 277R 281 279 272   274 272    
PBEPBE dnf 284 296 214 201 201 205 282 282 223   284 282 214   281 213    
PBEPBEultrafine   285     200 200 205 281       282 279 211   278 210    
PBE1PBE 328 302 302 225 305 305 306 290 290 300   291 289 288   288 288    
HSEh1PBE 326 282 301 223 304 304 304 287 287 299   288 287 286   285 287    
TPSSh 328 284 302 224 306 306 306 290 290 300   291 290 289 289 289 289 289  
wB97X-D 344 274 298 289 300 300 301 285 285 295   286 282 281 281 280 281 281  
B97D3                     199               197R
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 349 451 293 221 252 252 248 302 302 275   285 295 282 280 293 282 278  
MP2=FULL 349 453 290 222 244 244 240 295 295 260   289 295 249 253 291 274 250  
ROMP2 dnf 315 315 223 306 307 306 295 295 309   303 297 308   293      
MP3         286   282         308 304 289          
MP3=FULL   525 308 215 281 281 276 325 325 261   312 304 283   300 282    
MP4   513     289       321     304 303 dnf   300 288    
MP4=FULL   513     280       315       304 dnf   300 280    
B2PLYP 330 202 244 218 213 213 216 220 220 234   226 224 226   222 225    
B2PLYP=FULL 330 202 244 218 215 215 218 222 222 240   227 225 227   223 227    
B2PLYP=FULLultrafine 329 201 244 218 215R 215 218 221 221 241   226 224R 227R   222 227    
Configuration interaction CID   478 289 212 255     299                      
CISD   170 278 212 245     267                      
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   229 292 209 268 268 269 271 271 282   276 276 281   271 281    
QCISD(T)         286     281       289 282 294   278 294    
QCISD(T)=FULL         294   295           286 301 303 281 306 312  
QCISD(TQ)         293   293           283 296 295 278 296 297  
QCISD(TQ)=FULL         301   302           287   dnf   dnf dnf  
Coupled Cluster CCD   496 297 209 272 272 267 309 309 272   293 293 277   289 277    
CCSD         275         286   278 276 283 dnf 271 283 282  
CCSD=FULL         282         307     279     274 293    
CCSD(T)         286 286   280       288 281 292 dnf 277 291 292  
CCSD(T)=FULL         294             288 285 299 301 280 304 310  
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 242R   245R   dnf 229R     253
density functional B3LYP 203   203   236 234     213
PBEPBE                 284
wB97X-D 267   267   249 250      
Moller Plesset perturbation MP2 484   459   dnf 344     286
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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