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Calculated Frequencies for Cu2 (Copper diatomic) 1Σg D∞h

19 07 18 15 43
InChI=1S/2Cu INChIKey=ALKZAGKDWUSJED-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 487
composite G2 304

Vibrational frequency in cm-1 (unscaled)
Methods with standard basis sets
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 aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 179 179 296 304 304 185 193 193 322   189       184
density functional BLYP 256 256 402 410 411 247     429            
B3LYP 236 236 395 403 403 242 275 275 420   248        
B3LYPultrafine                           242  
B3PW91 228 228 398 404 404 249 277 277 421            
mPW1PW91 224 224 395     248                  
M06-2X   462   371           203R          
PBEPBE 249 249 409 416 416 258 277 277 433            
PBE1PBE       401                      
HSEh1PBE 473     404   249             249    
TPSSh       415   264     431       262    
wB97X-D   455   396   246   294     239 246 238 237  
B97D3 367     396   238   256   236 247   241 238 242R
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 aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     379 406 405 262 260 260 425   247        
MP2=FULL     387 415 415 273 268 268 443            
MP3=FULL       361   224                  
MP4 27876     424                      
B2PLYP       407                 252    
B2PLYP=FULLultrafine       409R               253R 255R 256  
Configuration interaction CID     344 363     232 232              
CISD 103 103   368     233 233              
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 aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD             243 243              
Coupled Cluster CCD           237 228 228 392            
CCSD(T)             231 234              
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 aug-cc-pVTZ 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 196   196   199 206     189
density functional B3LYP 247   247   256 259     241
PBEPBE                 254
Moller Plesset perturbation MP2 252   252   228 275     263
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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