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Calculated Frequencies for Ge2 (Germanium diatomic) 3Σg D∞h

19 07 18 15 43
InChI=1S/Ge2/c1-2 INChIKey=VXGHASBVNMHGDI-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 PM6 376
composite G2 329
G3 324
G3B3 261
G4 275
CBS-Q 331

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 383 277 335 304 329 329 328 323 323 338   326 326 325 325 324 325 325 325
ROHF   277 335 304 329 329 328 323 323     326 326 325 325 324 325 325  
density functional LSDA 506   294 272 286 286 286 283 283 299   282 281 284   282 284    
BLYP 476 274 273 303 257 257 259 255 255 270   256 255 256          
B1B95 577   333 278 331 331 327 322 322 343   324 325 321   323 320    
B3LYP 453 245 291 263 280 280 281 277 277 293   277 276 278 278 277 278 278  
B3LYPultrafine         282                       281    
B3PW91 450 248 329 271 324 324 321 317 317 335   319 319 317          
mPW1PW91 442 251 333 276 329 329 326 321 321 340   292 324 321   292 321    
M06-2X 422 244 335 288 341 341 339 334 334 346 329R 335 337 330   334 329    
PBEPBE 482 284 283 315 272 272 273 268 268 285   268 268 268   268 268    
HSEh1PBE 445 251 332 272 327 327   318 318 338   322 321 319   318 318    
TPSSh         325   322     336       317          
wB97X-D     350   342   336   330     336 336 330     329    
B97D3   271     301   298   292   295 297   294     294   290R
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 329 227 302 250 285 285 287 282 282 307   293 291 300   290 299 305  
MP2=FULL 330 227 303 249 291 291 292 288 288 321   294 293 307   291 309    
ROMP2 329   302 249 285 285 286 281 281 307   293 291 300   290      
MP3         283                            
MP3=FULL         289   289                        
MP4   226     276       273         291          
B2PLYP=FULLultrafine         284R               282R 287R     287    
Configuration interaction CID   243 314 266 298     295                      
CISD   241 313 264 296     293                      
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   233 304 256 288 288 289 285 285 311   294 293 304   292 303    
QCISD(T)         278             283 283 292   282 291    
Coupled Cluster CCD   236 307 258 291 291 292 289 289 314   298 296 307   295 306    
CCSD         289               294 304          
CCSD(T)         279             284 284 293 295 282 291 297  
CCSD(T)=FULL         284             284 286 298 291 283 300 294  
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 312   312   306 307     327
density functional B3LYP 261   261   278 279     279
PBEPBE                 270
Moller Plesset perturbation MP2 273   273   272 271     304
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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