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Calculated Frequencies for IO (Iodine monoxide) 2Π C∞v

19 07 18 15 43
InChI=1S/IO/c1-2 INChIKey=AFSVSXMRDKPOEW-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 AM1 875R
PM3 1141R
PM6 642

Vibrational frequency in cm-1 (unscaled)
Methods with standard basis sets
STO-3G 3-21G
hartree fock HF 157R 50R
ROHF   652
density functional BLYP 633R 569R
B1B95 673R 675R
B3LYP 658R 590R
B3LYPultrafine   590R
B3PW91 662R 603
mPW1PW91 668R 606R
M06-2X 691R 608R
PBEPBE 647R 594R
PBEPBEultrafine   594R
PBE1PBE 671R 669R
HSEh1PBE 667R 603R
TPSSh 657R 597R
wB97X-D 650R 610R
B97D3 630R 577R
STO-3G 3-21G
Moller Plesset perturbation MP2 792R 912R
MP2=FULL 793R 913R
ROMP2 678 603
MP3=FULL   883
MP4   858
MP4=FULL   859
B2PLYP 679R 614R
B2PLYP=FULL 679R 614R
B2PLYP=FULLultrafine 679R 614R
Configuration interaction CID   827
CISD   600
STO-3G 3-21G
Quadratic configuration interaction QCISD   537
Coupled Cluster CCD   846
STO-3G 3-21G

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 1R   1R   1R 1R 593R   614R
ROHF             673   675
density functional LSDA             730R    
BLYP             646R   652R
B1B95             697R   705R
B3LYP 562R   565R   569R 571R 668R   676R
B3LYPultrafine             668R   676R
B3PW91             686R   694R
mPW1PW91             686R   694R
M06-2X             660R   672R
PBEPBE             678R   684R
PBEPBEultrafine             678R   684R
PBE1PBE             690R   698R
HSEh1PBE             684R   692R
TPSSh             677R   683R
wB97X-D 563R   564R   562R 587R 688R   694R
B97D3             661R   667R
Moller Plesset perturbation MP2 890R   894R   904R 913R 686R   657R
MP2=FULL             684R   654R
ROMP2             608   603
MP3             689   663
MP3=FULL             687   660
MP4             673   652
MP4=FULL             670   650
B2PLYP             675R   689R
B2PLYP=FULL             676R   690R
B2PLYP=FULLultrafine             676R   690R
Configuration interaction CID             683   667
CISD             662   660
Quadratic configuration interaction QCISD             671   676
QCISD(T)             639   651
QCISD(T)=FULL             642   655
Coupled Cluster CCD             686   660
CCSD             661   670
CCSD=FULL             665   674
CCSD(T)             655   665
CCSD(T)=FULL             658   669
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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