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Calculated Frequencies for Br2 (Bromine diatomic) 1Σg D∞h

19 07 18 15 43
InChI=1S/Br2/c1-2 INChIKey=GDTBXPJZTBHREO-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 416
PM6 322
composite G2 362R
G3 358R
G3B3 324
G3MP2 358R
G4 318
CBS-Q 365R

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-pVDZ daug-cc-pVTZ
hartree fock HF 431R 320R 371R 310R 362R 362R 360R 352R 352R 364R 358R 349R 343R 356R 357R 342R 356R 357R 342R 356R
density functional LSDA 384 304 360 297 343 343 341 323 323 344     325 332   325        
BLYP 354R 274 322 268 309 309 305 291 288R 306 297R 286R 291 297   288R 295R   288R 295R
B1B95 382 302 355 294 344 342 339 323 323 342 338R 328R 321 334   324 335R   326R 335R
B3LYP 378 290 340 284 327 327 324 310 310R 325 319R 310 309 316 318R 309 316 316 309R 317R
B3LYPultrafine   291R     328R 328R 324R 310R   327R 319R 309R 309R 317R   309R 317   309R 317R
B3PW91 385R 298 351 292 338 338 336 322 324R 338 332R 323R 319 329   321R 330R   321R 330R
mPW1PW91 465 302 356 296 344 344 341 327 330R 344 338R 328R 325 335   327R 336R   326R 336R
M06-2X 402R 310R 351R 307R 353 356R 353R 339R 339R 354R 348R 339R 336R 346R   335R 345R   335R 345R
PBEPBE 370R 288 341 281 326 326 323 308 309R 324 318R 308R 307 315   307 316R   308R 316R
PBEPBEultrafine   287R     328 328R 325R 309R   326R 318R 308R 308R 317R   308R 316R   308R 316R
PBE1PBE 394R 359R 359R 296R 346 348R 345R 331R 331R 347R 340R 330R 328R 338R   328R 338R   328R 338R
HSEh1PBE 391R 301R 357R 293R 344R 344R 340 327R 327R 344R 336R 326R 325R 335R   325R 334R   324R 334R
TPSSh 380R 294R 347R 288R 334 336R 331 319R 319R 335R 328R 318R 316R 324 326R 316R 326R 326R 316R 326R
wB97X-D 394R 308R 365R 299R 353R 353R 350R 335R 335R 355R 343R 334R 333R 342R 342R 333R 341R 342R 333R 341R
B97D3 350R 277R 325R 273R 314R 314R 310R 294R 294R 312R 303R 293R 294R 302R 303R 294R 302R 302R 294R 302R
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 402R 290 355 279 341 341 337 329 329R 345 343R 329 324 343 350R 317 341 349R 316R 342R
MP2=FULL 402 290 356 280 344 344 340 331 331R 347 348R 331R 324 347 353R 316R 347R 351R 316R 349R
MP3         330   330       332 320 313 332         306 331
MP3=FULL   279 345 269 333 333 329 321 321 335 337 321 313 336   305 336   306 338
MP4   270     324       311   326 311 305 326   299 324   299 325
MP4=FULL   270     328       313   331   306 331   299 331   299 333
B2PLYP 388R 290R 347R 282R 333 334R 329 318R 318 334R 328R 317R 315R 326   312R 326R   312R 326R
B2PLYP=FULL 388R 290 347R 282R 334 335R 330 319R 319R 335R 329R 318R 315R 328R   312R 328R   312R 328R
B2PLYP=FULLultrafine 388R 290R 347R 282R 335R 335R 331R 319R 319R 335R 329R 318R 315R 328R   312R 328R   312R 328R
Configuration interaction CID   278 354 268 340     330     346   324 348         320 349
CISD   275 353 265 339     329     345   323 348         319 348
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   267 342 256 328 328 324 316 316 332 332 317 310 332   305 331   305 332
QCISD(T)         320     306     323 307 300 323   295 321   295 323
QCISD(T)=FULL         323   320       328   300 327 335 295 328 333 295 330
Coupled Cluster CCD   270 344 260 330 330 326 319 319 335 334 320 313 335   308 333   308 334
CCSD         328 328 324 317 317 332 332 318 310 332 342 305 331 340 305 332
CCSD=FULL         331         335 338 320 310 336 344 305 337 343 305 339
CCSD(T)         320 320 316 307 307 323 323 307 300 323 332 295 321 331 295 322
CCSD(T)=FULL         323           328 310 300 328 335 295 328 334 295 330
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-pVDZ 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 314R   314R   299R 312R 356R   354R
ROHF             356    
density functional LSDA             335R    
BLYP             295R   294R
B1B95 290           335R   334R
B3LYP 282   282   270 280 317R   316R
B3LYPultrafine             317R   316R
B3PW91             330R   330R
mPW1PW91             336R   335R
M06-2X             345R   345R
PBEPBE             316R   316R
PBEPBEultrafine             316R   316R
PBE1PBE             337R   337R
HSEh1PBE             334R   333R
TPSSh             325R   325R
wB97X-D 312R   312R   285R 311R 341R   342R
B97D3             301R   301R
Moller Plesset perturbation MP2 271   271   266 272 343R   342R
MP2=FULL             345R   345R
MP3             332   330
MP3=FULL             334   333
MP4             326   324
MP4=FULL             328   328
B2PLYP             327R   325R
B2PLYP=FULL             327R   326R
B2PLYP=FULLultrafine             327R   326R
Configuration interaction CID             348   349
CISD             347   348
Quadratic configuration interaction QCISD             332   330
QCISD(T)             322   320
QCISD(T)=FULL             325   325
Coupled Cluster CCD             334   332
CCSD             332   330
CCSD=FULL             334   334
CCSD(T)             322   320
CCSD(T)=FULL             325   324
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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