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Calculated Frequencies for AsO (Arsenic monoxide) 2Π C∞v

19 07 18 15 43
InChI=1S/AsO/c1-2 INChIKey=GPSSQIRGCXEBSH-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 777
composite G3B3 1013
G4 1008

Vibrational frequency in cm-1 (unscaled)
Methods with standard basis sets
3-21G 3-21G* 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     1157       dnf   1146       1159
density functional LSDA             dnf       dnf dnf  
BLYP     943                    
B3LYP                 980        
B3LYPultrafine                       1001  
M06-2X   1062           1055R          
PBE1PBE     1031                    
TPSSh     998 1000     1039       996    
wB97X-D   1013 1029 1023   1001     1013 1023 1026 1021  
B97D3 960   959 962   925   949 930   951 948 953R
3-21G 3-21G* 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     943   915       922        
MP2=FULL                       965  
MP3=FULL     1092 1110                  
B2PLYP                     952    
B2PLYP=FULLultrafine     966R             937R 958R 954  
Configuration interaction CISD         dnf                
3-21G 3-21G* 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                 1162
density functional B3LYP                 999
PBEPBE                 952
Moller Plesset perturbation MP2                 944
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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