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Calculated Frequencies for AlO (Aluminum monoxide) 2Σ C∞v

19 07 18 15 43
InChI=1S/Al.O INChIKey=AIRCTMFFNKZQPN-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 1095
PM6 1310
composite G2 809
G3 809
G3MP2 809
G4 965
CBS-Q 804
molecular mechanics DREIDING 907

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 1024 831 891 737 809 809 774 806 806 814 786 783 773 795 804 748 790 801 800 790
ROHF   826 887   801 801 763 795         761 783            
density functional LSDA 1138 981 1039 918 999 999 981 996 996 1018     962 999   950        
BLYP 1079 928 981 861 938 938 917 931 931 955     905 932   889        
B1B95 1100   999 864 955 957 938 951 951 970     910 946   dnf        
B3LYP 1087 932 991 853 949 949 927 941 940 965 946 928 903 941   896 937 951 956  
B3LYPultrafine         950                       938      
B3PW91 1096 942 1002 866 964 964 946 958 957 979     916 957   914        
mPW1PW91 1094 938 998 858 961 961 945 955 955 978     911 956   911        
M06-2X     1016   1007           997R                  
PBEPBE 1097 939     955 955 937 950 950 971 952   920 950         962  
PBEPBEultrafine         957                              
PBE1PBE         961                              
HSEh1PBE   934     957   938             951            
TPSSh         966   951     980       960            
wB97X-D     1022   956   934   948     937 934 945     943      
B97D3   925     950   931   942   944 931   940     937     936R
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 1076 837 909 753 768 768 437 785 785 749   745 768 733 687 653 707 665 612  
MP2=FULL 1076 837     768 768 457 786 786       770   439 644     421  
MP3         806   806                          
MP3=FULL         1659   750                          
MP4         10666     dnf           9768            
B2PLYP         1041   1035             1047            
B2PLYP=FULL   918     1039   1034                          
B2PLYP=FULLultrafine         1040R               947R 1048R     1052      
Configuration interaction CID         807     817                        
CISD         845                              
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   910     927 926 904 936 936       881 934         943  
QCISD(T)         dnf     dnf                        
Coupled Cluster CCD         806     816                        
CCSD         936                              
CCSD(T)         928 929               933            
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 682 777 692 768 714 727     797
density functional B1B95 839 945              
B3LYP 808 909 807 907 844 859     949
PBEPBE                 956
Moller Plesset perturbation MP2 691 668   618 718 740     598
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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