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Calculated Frequencies for MgN (Magnesium Nitride) 2Π C∞v

19 07 18 15 43
InChI=1S/Mg.N INChIKey=


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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 548R
PM3 1192R
PM6 588R
composite G2 13R
G3 13R
G3B3 440R
G4 467R
CBS-Q 13R

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 653R 41R 42R 13R 13R 13R 283R 10R 10R 441R 452R 3R 17R 439R 455R 381R 445R 454R 387R 447R
ROHF   576R 601R 548R 581R 581R 575R 578R 578R   591R 534R 584R 597R 597R 583R 593R 595R 584R 594R
density functional BLYP 578R 426R 457R 398R 432R 432R 428R 426R 426R 452R 441R 383R 435R 441R   428R 439R   430R 440R
B1B95 604R 424R 424R 373R 421R 421R 428R 420R 420R 458R 455R 359R 420R 452R   434R 454R   435R 454R
B3LYP 600R 419R 457R 394R 440R 440R 444R 437R 437R 467R 461R 386R 442R 459R 462R 445R 460R 462R 447R 460R
B3LYPultrafine   419R     440R 440R 444R 437R   467R 461R 386R 442R 459R   445R 460R   447R 460R
B3PW91 614R 426R 462R 401R 451R 451R 455R 449R 449R 478R 474R 394R 451R 473R   457R 474R   458R 474R
mPW1PW91 624R 425R 463R 401R 456R 456R 461R 454R 454R 485R 482R 398R 456R 481R   464R 481R   465R 482R
M06-2X 628R 402R 479R 391R 458R 458R 461R 452R 452R 483R 480R 392R 460R 473R   468R 476R   469R 477R
PBEPBE 597R 435R 466R 409R 445R 445R 442R 440R 440R 465R 456R 395R 447R 457R   442R 455R   443R 456R
PBEPBEultrafine   435R     445R 445R 442R 440R   465R 456R 395R 447R 457R   442R 455R   443R 456R
PBE1PBE 623R 461R 461R 398R 452R 452R 456R 450R 450R 481R 478R 395R 452R 477R   460R 478R   461R 478R
HSEh1PBE 619R 420R 460R 396R 452R 452R 456R 450R 450R 480R 477R 393R 452R 476R   459R 476R   461R 477R
TPSSh 633R 447R 476R 425R 470R 470R 469R 468R 468R 491R 486R 416R 472R 488R 489R 471R 486R 489R 472R 486R
wB97X-D 600R 419R 462R 381R 437R 437R 446R 434R 434R 469R 465R 373R 436R 469R 469R 453R 471R 470R 455R 472R
B97D3 567R 376R 410R 356R 389R 389R 387R 382R 382R 404R 395R 335R 392R 395R 397R 387R 394R 398R 389R 396R
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 650R 271R 547R 426R 565R 565R 576R 573R 573R 597R 590R 591R 570R   607R 582R 602R 610R 584R 602R
MP2=FULL 646R 241R 535R 418R 562R 562R 573R 565R 565R 587R 574R 582R 569R 596R 601R 574R 598R   574R 600R
ROMP2 677R 493R 493R 402R 507R 507R 508R 512R 512R 541R 530R 339R 506R 539R   508R     509R 532R
MP3         501R   519R       553R 522R 505R 559R         536R 566R
MP3=FULL   54R 405R 92R 496R 496R 516R 497R 497R 549R 537R 513R 503R 558R   526R 563R   527R 566R
MP4   54R     475R       487R   538R 498R 476R 542R   517R 551R   520R 551R
MP4=FULL   54R     471R       479R   524R   475R 541R   511R 549R   512R 553R
B2PLYP 623R 402R 458R 388R 457R 457R 465R 459R 459R 496R 491R 405R 457R 492R   470R 492R   471R 493R
B2PLYP=FULL 622R 402R 458R 388R 457R 457R 466R 458R 458R 495R 488R 403R 457R 494R   468R 495R   470R 498R
B2PLYP=FULLultrafine 622R 402R 458R 388R 457R 457R 466R 458R 458R 495R 488R 403R 457R 494R   468R 495R   470R 498R
Configuration interaction CID   53R 302R 23R 461R     471R     542R   462R 546R         507R 553R
CISD   52R 312R 23R 401R     411R     497R   401R 499R         449R 506R
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   52R 307R 24R 317R 317R 356R 324R 324R 446R 449R 286R 315R 447R   382R 452R   385R 454R
QCISD(T)         364R     382R     464R 325R 363R 468R   413R 469R   415R 470R
QCISD(T)=FULL         364R   398R       463R   364R 483R 502R 408R 488R 497R 413R 496R
QCISD(TQ)         637   619       625   639 657 655 618 642 618    
QCISD(TQ)=FULL         635   621       633   637 672 676 613 655      
Coupled Cluster CCD   54R 271R 23R 429R 429R 462R 439R 439R 525R 526R 459R 427R 527R   486R 537R   489R 538R
CCSD         322R 322R 356R 332R 332R 446R 452R 291R 320R 451R 473R 379R 455R 474R 382R 457R
CCSD=FULL         324R         450R 455R 286R 323R 470R 496R 376R 478R 492R 383R 488R
CCSD(T)         363R 363R 397R 383R 383R 468R 469R 312R 356R 474R 488R 416R 476R 489R 419R 476R
CCSD(T)=FULL         363R           468R 306R 358R 488R 507R 411R 493R 503R 417R 501R
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 6R 8R 4R 6R 7R 8R     436R
ROHF                 593R
density functional BLYP                 438R
B1B95                 450R
B3LYP 379R 436R 380R 432R 432R 388R     457R
B3LYPultrafine                 457R
B3PW91                 470R
mPW1PW91                 477R
M06-2X                 476R
PBEPBE                 453R
PBEPBEultrafine                 453R
PBE1PBE                 474R
HSEh1PBE                 472R
TPSSh                 483R
wB97X-D 349R 439R 355R 437R 412R 375R     467R
B97D3                 388R
Moller Plesset perturbation MP2 14R 548R 326R 555R 547R 478R     599R
MP2=FULL                 578R
ROMP2                 535R
MP3                 559R
MP3=FULL                 540R
MP4                 540R
MP4=FULL                 523R
B2PLYP                 490R
B2PLYP=FULL                 486R
B2PLYP=FULLultrafine                 486R
Configuration interaction CID                 545R
CISD                 497R
Quadratic configuration interaction QCISD                 443R
QCISD(T)                 462R
QCISD(T)=FULL                 456R
QCISD(TQ)                 646
QCISD(TQ)=FULL                 648
Coupled Cluster CCD                 527R
CCSD                 447R
CCSD=FULL                 444R
CCSD(T)                 469R
CCSD(T)=FULL                 462R
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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