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Calculated Frequencies for ClO (Monochlorine monoxide) 2Π C∞v

19 07 18 15 43
InChI=1S/ClO/c1-2 INChIKey=NHYCGSASNAIGLD-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 907R
PM3 861R
PM6 960
composite G2 832R
G3 832R
G3B3 833
G3MP2 832R
G4 846
CBS-Q 824R
molecular mechanics DREIDING 867

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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 485R dnf 613R dnf 832R 832R 827R 800R 800R 834R 847R 830R 789R 844R 846R 821R 845R 846R 795R 844R 794R 846R 846R 823R 846R
ROHF   796 797 785 869 869 863 840 840   870 869 836 870 870 859 871 870 832 868 838 870 870 861 872
density functional LSDA 904 788 805 788 894 897 895 852 856 918     880 916   906     884R 924R 880R 924R 927    
BLYP 844R 713R 717R 714R 791R 791R 788R 749R 749R 807R 820R 780R 773R 806R   802R 811R   775R 810R 772R 811R 816 802R 812R
B1B95 902R 778R 778R 761R 873R 873R 873R 835R 835R 889R 908R 865R 850R 893R   881R 897R   852R 898R 850R 899R 903 882R 898R
B3LYP 881R 737R 747R 738R 833R 833R 832R 794R 794R 846R 863R 824R 812R 849R 854R 842R 854R 857R 813R 853 812 854 859 842R 855R
B3LYPultrafine   737R     833R 833R 832R 794R   846R 863R 824R 812R 849R   842R 854R   813R 853R 811R 854R 859 842R 855R
B3PW91 893R 753 766 754 859 859 859 823 823R 874R 893R 851R 838 878   868R 883R   839R 883R 837R 884R 888 869R 883R
mPW1PW91 902R 758R 772R 757R 866R 866R 866R 830R 830R 881R 900R 859R 844R 885R   874R 889R   845R 890R 844R 891R 895 876R 890R
M06-2X 919R 765R 777R 760R 874R 874R 875R 838R 838R 888R 910R 868R 849R 897R   882R 903R   851R 901R 851R 902R 906 883R 903R
PBEPBE 869R 741R 751R 742R 835R 835R 833R 794R 794R 853R 867R 825R 817R 853R   846R 858R   819R 859 816R 860R 864 847R 858R
PBEPBEultrafine   741R     835R 835R 833R 794R   853R 867R 825R 817R 853R   846R 858R   819R 859R 816R 860R 864 847R 858R
PBE1PBE 907R 776R 776R 760R 871R 871R 871R 834R 834R 886R 905R 864R 849R 891R   880R 895R   851R 896R 849R 897R 901 881R 896R
HSEh1PBE 903R 756R 770R 754R 866R 866R 866R 828R 828R 881R 900R 858R 843R 885R   874R 890R   845R 890R 843R 891R 895 875R 890R
TPSSh 878R 740R 748R 741R 834R 834R 833R 798R 798R 847R 864R 827R 813R 852R 856R 843R 856R 858R 813R 856R 813R 857R 860 844R 856R
wB97X-D 891R 766R 773R 768R 874R 874R 875R 835R 835R 890R 913R 865R 849R 892R 900R 881R 898R 903R 853R 900R 849R 902R   883R 898R
B97D3 838R 720R 729R 720R 819R 819R 817R 779R 779R 837R 855R 809R 799R 840R 844R 829R 845R 847R 803R 846R 798R 847R   830R 845R
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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1208R 1244R 964R 1279R 854R 854R 845R 828R 828R 834R 853R 852R 848R 847R 851R 846R 846R   815R 844R 842 844 844 846R 848R
MP2=FULL 1209R 1245R 963R 1280R 855R 855R 845R 829R 829R 843R 858R 853R 846R 849R 857R 845R 850R 860R 815R 848R 842 847 848 845R 855R
ROMP2 912 708 708 674 796 796 786 764 764 789 795 786 764 799   771     758 794 767 794 787 773 795
MP3         838   838                       798 816 827 817 815    
MP3=FULL         838   828                       796 818 826 818 817    
MP4         836     808           832         797 830 823 831 831    
MP4=FULL                                     796 835 822 833 834    
B2PLYP 905R 769R 747R 780R 842R 842R 843R 803R 803R 858R 884R 835R 815R 866R   847R 872R   817R 870R 816R 872R 878 848R 873R
B2PLYP=FULL 905R 769R 747R 780R 843R 843R 844R 804R 804R 861R 885R 835R 815R 867R   847R 874R   817R 874R 817R 872R 879 849R 875R
B2PLYP=FULLultrafine 905R 769R 747R 780R 843R 843R 844R 804R 804R 861R 885R 835R 815R 867R   847R 874R   817R 874R 817R 872R   849R 875R
Configuration interaction CID   1111 917 1118 838     812     841   825 839         798 834 821 837 836 831 841
CISD   732 826 690 826     798     853   801 845         788 845 801 845 848 822 849
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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   659 692 675 807 807 804 770 770 827 854 802 768 841   802 845   770 844 773 845 849 804  
QCISD(T)         786     744     841 778 739 823   778 828   747 829 746 829 834 781 829
QCISD(T)=FULL         789   788       847   740 828 846 781 835 851 748 834 748 832   784 840
Coupled Cluster CCD   1141 942 1155 832 832 823 805 805 810 825 830 826 824   826 824   792 818 820 820 819 826 825
CCSD         811 811 811 775 775 832 863 808 770 846 861 807 852 865 773 851 775 852 857 809 854
CCSD=FULL         814         844 870 811 771 851 868 809 859 874 776 856 779 856 862 812 864
CCSD(T)         797 797 798 757 757 821 851 793 754 833 849 793 839 853 758 838 760 840 844 795 840
CCSD(T)=FULL         800           857 795 755 837 856 795 845 860 760 844 762 843 848 798 850
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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ 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 dnf 841R 1R 836R 2R dnf     846R
ROHF                 870
density functional BLYP                 813R
B1B95 762 876             903R
B3LYP 737R 827R 736R 828R 713R 706R     857R
B3LYPultrafine                 857R
B3PW91                 887R
mPW1PW91                 894R
M06-2X                 905R
PBEPBE                 862R
PBEPBEultrafine                 862R
PBE1PBE                 900R
HSEh1PBE                 894R
TPSSh                 859R
wB97X-D 764R 888R 765R 888R 726R 730R     905R
B97D3                 848R
Moller Plesset perturbation MP2 1291R 872R 1283R 868R 1276R 1264R     847R
MP2=FULL                 850R
ROMP2                 794
B2PLYP                 876R
B2PLYP=FULL                 878R
B2PLYP=FULLultrafine                 878R
Configuration interaction CID                 837
CISD                 848
Quadratic configuration interaction QCISD                 849
QCISD(T)                 833
QCISD(T)=FULL                 836
Coupled Cluster CCD                 821
CCSD                 856
CCSD=FULL                 860
CCSD(T)                 843
CCSD(T)=FULL                 846
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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