return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies

Calculated Frequencies for PCl (phosphorus chloride) 3Σ C∞v

19 07 18 15 43
InChI=1S/ClP/c1-2 INChIKey=OKSUCCKLAIZTQH-UHFFFAOYSA-N


Click on an entry for details.
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 534
composite G4 536
molecular mechanics DREIDING 709

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 682 404 553 434 561 561 554 539   559 556 545 544 555   539       552
ROHF         557                              
density functional LSDA 606     479 554     534                        
BLYP   423 500 437 499 500 493 477         500 503            
B3LYP   435 529 453 528 528 521 506   536   517 524 530   519        
B3LYPultrafine                                 527      
B3PW91   442 545 463 545 545 539 526   555     541 549            
mPW1PW91   445     552 552 546 533         547 555            
M06-2X     573   563           558R                  
PBEPBE                     537                  
PBE1PBE         555                              
HSEh1PBE   460     569   545             576            
TPSSh         536   530     548       541            
wB97X-D     566   564   558   543     551 558 564     562      
B97D3   423     510   504   489   521 502   517     515     516R
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   464 555 471 554 555 546 529   562   541 543 556 559 525   557    
MP2=FULL   465     554 554 545 530         543   561 525     566  
MP3=FULL         547   539                          
MP4         539     514           543            
B2PLYP         541                 541            
B2PLYP=FULLultrafine         541R               535R 544R     540      
Configuration interaction CID         551     528                        
CISD         550                              
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   392     543 542 533 519 518       529              
QCISD(T)         536     511                        
Coupled Cluster CCD         546     522                        
CCSD               521                        
CCSD(T)         538 538   513                        
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 442 555 446 551 418 416     556
density functional B1B95   541              
B3LYP 456 523 454 522 442 440     534
PBEPBE                 538
Moller Plesset perturbation MP2 488 548 478 544 477 467     559
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.
Browse
PreviousNext