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Calculated Frequencies for CH (Methylidyne) 2Π1/2 C∞v

19 07 18 15 43
InChI=1S/CH/h1H INChIKey=VRLIPUYDFBXWCH-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 AM1 3029
composite G2 3057
G3 3057
G3B3 2803
G3MP2 3057R
G4 2814
CBS-Q 3047
molecular mechanics DREIDING 2980

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-pVDZ daug-cc-pVTZ
hartree fock HF 3304R 2879R 2879R 2940R 3059R 3020R 3052R 3057R 3029R 3028R 3037R 3039R 3039R 3025R 3032R 3041R 3032R 3034R 3026 3039R 3032R
ROHF   2887 2887 2949 3069 3030 3100 3067 3039   3047 3050 3050 3035 3042 3051 3042 3044 3035 3049 3042
density functional LSDA 2876     2600 2698     2714                     2723    
BLYP 2784R 2544R 2544R 2592R 2684R 2678R 2712R 2700R 2695R 2708R 2729R 2716R 2675R 2716R   2709R 2729R   2714 2707R 2728R
B1B95 2960R 2664R 2664R 2718R 2819R 2819R 2841R 2832R 2820R 2828R 2841R 2837R 2816R 2832R   2833R 2840R   2829 2831R 2839R
B3LYP 2926R 2657R 2657R 2705R 2803R 2790R 2823R 2814R 2805R 2815R 2832R 2825R 2792R 2821R 2831R 2817R 2830R 2831R 2818 2816R 2830R
B3LYPultrafine   2657R     2803R 2790R 2823R 2814R   2815R 2832R 2825R 2792R 2821R   2817R 2830R     2816R 2830R
B3PW91 2954R 2658 2658 2714 2815 2801 2832 2825 2817R 2822R 2837R 2830R 2813 2827   2826R 2833R   2823 2826R 2833R
mPW1PW91 2989R 2686R 2686R 2743R 2844R 2829R 2862R 2854R 2844R 2852R 2858R 2852R 2839R 2848R   2850R 2854R   2841 2850R 2854R
M06-2X 3036R 2699R 2699R 2717R 2828R 2831R 2865R 2868R 2859R 2855R 2884R 2871R 2836R 2871R   2858R 2882R     2856R 2883R
PBEPBE 2833R 2552R 2552R 2608R 2704R 2696R 2728R 2716R 2711R 2721R 2735R 2724R 2700R 2722R   2722R 2732R   2721 2722R 2732R
PBEPBEultrafine   2552R     2704R 2696R 2728R 2716R   2721R 2735R 2724R 2700R 2722R   2722R 2732R     2722R 2732R
PBE1PBE 2993R 2677R 2677R 2735R 2838R 2838R 2855R 2849R 2834R 2840R 2853R 2847R 2831R 2841R   2844R 2848R     2843R 2848R
HSEh1PBE 2988R 2677R 2677R 2733R 2836R 2820R 2854R 2847R 2833R 2840R 2853R 2847R 2829R 2842R   2843R 2849R     2842R 2849R
TPSSh 2932R 2637R 2637R 2701R 2805R 2793R 2825R 2814R 2805R 2811R 2826R 2814R 2796R 2810R 2819R 2807R 2820R 2824R   2807R 2820R
wB97X-D 2994R 2689R 2689R 2737R 2834R 2818R 2854R 2849R 2842R 2841R 2859R 2854R 2837R 2850R 2854R 2849R 2856R 2853R   2848R 2856R
B97D3 2817R 2553R 2553R 2602R 2707R 2703R 2736R 2719R 2719R 2729R 2745R 2736R 2704R 2737R 2741R 2727R 2746R 2746R   2726R 2746R
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 3114R 2738R 2738R 2790R 2942R 2959R 2986R 2947R 2939R 2970R 2957R 2962R 2929R 2940R 2952R 2931R 2944R 2952R 2941 2928R 2943R
MP2=FULL 3114R 2738R 2738R 2790R 2944R 2962R 2989R 2950R 2944R 2982R 2968R 2962R 2933R 2970R 2969R 2935R 3011R 2969R 2969 2932R 2999R
ROMP2 3116 2738 2738 2790 2946 2963 2989 2951 2941 2973 2960 2966 2930 2944   2931       2928 2946
MP3         2882   2920                            
MP3=FULL         2884   2951                            
MP4   2619     2831                                
B2PLYP 3018R 2703R 2703R 2752R 2873R 2868R 2895R 2878R 2867R 2885R 2885R 2884R 2857R 2873R   2875R 2880R     2873R 2879R
B2PLYP=FULL 3018R 2703R 2703R 2752R 2874R 2868R 2896R 2882R 2868R 2888R 2888R 2884R 2858R 2879R   2876R 2900R     2874R 2896R
B2PLYP=FULLultrafine 3018R 2703R 2703R 2752R 2874R 2868R 2896R 2882R 2868R 2888R 2888R 2884R 2858R 2879R   2876R 2900R     2874R 2896R
Configuration interaction CID   2635 2635 2691 2856     2862     2909   2872 2891         2891 2867 2895
CISD     2608 2664 2834     2850     2891   2849 2873         2873 2849 2878
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2586 2641 2641 2816 2861 2889 2817 2847 2887 2871 2873 2829 2852   2830 2859   2852 2828 2858
QCISD(T)         2797 2848 2874 2802     2855 2858 2811 2834   2814 2847   2834 2812 2841
QCISD(T)=FULL         2804   2884       2869   2820 2870 2868 2819 2915 2868   2816 2901
Coupled Cluster CCD   2617 2617 2672 2837 2885 2913 2842 2868 2909 2893 2895 2851 2873   2852 2880   2873 2849 2878
CCSD         2819 2869 2894 2825 2849 2889 2874 2874 2831 2858 2871 2832 2861   2853 2829 2860
CCSD=FULL         2821         2904 2886 2875 2835 2889 2888 2836 2935 2884   2833 2922
CCSD(T)         2800 2849 2875 2803 2829 2874 2857 2859 2812 2835 2854 2815 2847 2854 2835 2812 2842
CCSD(T)=FULL         2806           2871 2863 2821 2871 2869 2820 2916 2869   2816 2902
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-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 3005R 3114R 2914R 3058R 2969R 2970R     3033R
ROHF                 3043
density functional BLYP                 2726R
B1B95   2842             2840R
B3LYP 2724R 2821R 2654R 2781R 2709R 2708R     2829R
B3LYPultrafine                 2829R
B3PW91                 2833R
mPW1PW91                 2853R
M06-2X                 2874R
PBEPBE                 2730R
PBEPBEultrafine                 2730R
PBE1PBE                 2848R
HSEh1PBE                 2848R
TPSSh                 2820R
wB97X-D 2776R 2878R 2707R 2830R 2754R 2754R     2859R
B97D3                 2743R
Moller Plesset perturbation MP2 2826R 2970R 2738R 2932R 2791R 2791R     2947R
MP2=FULL                 2951R
ROMP2                 2951
B2PLYP                 2881R
B2PLYP=FULL                 2880R
B2PLYP=FULLultrafine                 2880R
Configuration interaction CID                 2899
CISD                 2882
Quadratic configuration interaction QCISD                 2862
QCISD(T)                 2845
QCISD(T)=FULL                 2846
Coupled Cluster CCD                 2882
CCSD                 2864
CCSD=FULL                 2862
CCSD(T)                 2845
CCSD(T)=FULL                 2847
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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