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Calculated Frequencies for Be2 (Beryllium diatomic) 1Σg D∞h

19 07 18 15 43
InChI=1S/2Be INChIKey=SQOQGLGTQLQRCC-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 548
PM3 539
PM6 486
composite G2 36
G3 36
G3B3 278
G4 295
CBS-Q 37

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-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 64 24 24 36 36 36 11 6 6 41   52 7 3 3 4 3 4   655
density functional LSDA 500 351 351 369 377 377 380 381 381 390   459 376 381   377 379      
BLYP 436 287 287 308 668 320 325 329 329 337   407 319 333            
B1B95 380 198 198 245 263 263 267 259 259 279   370 260 259   263 259      
B3LYP 401 220 220 257 278 278 285 284 284 295 289 386 277 287 286 281 287 286    
B3LYPultrafine         277             386 276 286   281 287      
B3PW91 421 243 243 279 297 297 301 299 299 306   408 297 302            
mPW1PW91 414 233 233 270 289 289 295 289 289 299   402 289 293   293 292      
M06-2X 296 159 686 170 169 169 174 160 160 168 651R 202 168 161   168 160      
PBEPBE 465 317 317 337 347 347 350 349 349 356 351 429 347 353   349 352   353  
PBEPBEultrafine         346             430 346 352   348 352      
PBE1PBE 420 242 242 277 295 295 300 295 295 305   401 295 298   297 298      
HSEh1PBE 422 684 247 283 301 301   301 301 310   404 301 680   303 303      
TPSSh   232 232 281 667 304 663 302   664   413 305 663   306 310      
wB97X-D     663   670   663   659     694 663 662     661      
B97D3   644     649   642   640   643 669   643     642     643R
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-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 56 49 49 51 694 49 35 674 27 141   216 34 107 125 39 109 127    
MP2=FULL 56 50 50 52 50 50 36 64 64 182   219 35 265 174 40 295 177    
MP3         49   39         225 105 152            
MP3=FULL         695   76         228 115 316            
MP4   45     138       167     236 160 196   155 195      
MP4=FULL   46     153       178       168 352   164 370      
B2PLYP 345 50 50 141 229 229 240 235 235 259   354 227 243   232 244      
B2PLYP=FULL 345 50 50 141 230 230 241 237 237 266   355 228 274   234 282      
B2PLYP=FULLultrafine         686R               675R 686R     682      
Configuration interaction CID   35 35 37 38     24                        
CISD   36 36 38 39     23                        
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-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   32 32 34 35 35 18 19 19 104   52 23 13   30 28      
QCISD(T)         108             179 162 217   160 218      
QCISD(TQ)         177                 240     240 254    
QCISD(TQ)=FULL                           388 291   401 296    
Coupled Cluster CCD   29 29 32 34 34 20 20 20 40   53 24 24   33 32      
CCSD         21             52 23 22 24 31 28 28    
CCSD=FULL         22             53 25 290 141 34 318 146    
CCSD(T)         39             162 145 206 225 146 207 226    
CCSD(T)=FULL         113             174 159 368 268 159 384 272    
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-pV(T+d)Z 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 3 3 3 3 4 4     654
density functional B1B95 263                
B3LYP 238 256 237 252 254 253     673
PBEPBE                 670
Moller Plesset perturbation MP2 27 26 29 59 32 32     667
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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