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Calculated Frequencies for HCl (Hydrogen chloride) 1Σ C∞v

19 07 18 15 43
InChI=1S/ClH/h1H INChIKey=VEXZGXHMUGYJMC-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 2659
PM6 3077
composite G2 3186
G3 3186
G3B3 2935
G3MP2 3185
G4 2949
CBS-Q 3186
molecular mechanics DREIDING 2903

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) 6-311+G(3df,2pd) 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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 3373R 2853R 3152R 2925R 3186R 3180R 3178R 3105R 3147R 3157R 3147R 3143 3130R 3149R 3138R 3139R 3125R 3136R 3138R 3162 3143R 3140R 3151 3143 3074R 3127R 3136R
density functional LSDA 3052 2619 2857 2681 2873 2894 2888 2805 2880 2907 2896 2894 2868 2880 2889 2881 2865 2884 2879 2888 2904R 2901R 2881 2889 2841R 2865 2882
BLYP 2940R 2581R 2819R 2634R 2834R 2857R 2852R 2766R 2844R 2866R 2864R 2851 2828R 2832R 2855R 2839 2830R 2854R 2838 2833 2860R 2859R 2822 2845 2778R 2830R 2854R
B1B95 3110R 2973R 2973R 2783R 2995R 2995R 3009R 2927R 2992R 3011R 3009R 3005 2978R 2992R 2995R 3001 2978R 2992R 2999 3003 3000R 2998R 2999 3004 2924R 2979R 2993R
B3LYP 3060R 2673R 2919R 2729R 2935R 2953R 2948R 2871R 2934R 2956R 2952R 2947 2921R 2931R 2943R 2939R 2923R 2941R 2938R 2931 2948R 2946R 2922 2939 2872R 2924R 2941R
B3LYPultrafine 3060 2673R 2920 2729 2935R 2953R 2948R 2871R 2935 2956R 2952R 2953 2921R 2931R 2943R 2939 2923R 2941R 2938 2940 2948R 2946R 2932 2944 2872R 2924R 2941R
B3PW91 3092R 2702 2950 2765 2978 2991 2987 2905 2970R 2993R 2983R 2977 2956R 2972 2973 2966 2957R 2971R 2966 2972 2979R 2976R 2964 2972 2908R 2958R 2971R
mPW1PW91 3121R 2726R 2977R 2790R 3006R 3018R 3013R 2930R 2994R 3017R 3006R 3001 2979R 2996R 2995R 2990 2979R 2992R 2989 2998 3000R 2998R 2989 2996 2934R 2981R 2992R
M06-2X 3187R 2718R 2947R 2770R 2981R 3001R 2997R 2926R 2984R 2994R 2994R 3009 2970R 2968R 2987R 3012 2954R 2985R 3012 3038 2994R 2992R 3036 3009 2908R 2955R 2985R
PBEPBE 2996R 2624R 2867R 2683R 2884R 2908R 2903R 2817R 2890R 2914R 2905R 2896 2878R 2889R 2895R 2884 2873R 2893R 2883 2887 2901R 2898R 2875 2890 2835R 2875R 2893R
PBEPBEultrafine 2996 2624R 2867 2683 2884R 2908R 2903R 2817R 2890 2914R 2905R 2902 2878R 2889R 2895R 2891 2873R 2893R 2889 2897 2901R 2898R 2890 2896 2835R 2875R 2893R
PBE1PBE 3129R 2975R 2975R 2787R 3004R 3004R 3012R 2928R 2992R 3015R 3004R 3001 2982R 2997R 2993R 2991 2980R 2990R 2989 3000 2999R 2996R 2992 2996 2934R 2982R 2990R
HSEh1PBE 3125R 2720R 2970R 2781R 3000R 3013R 3008R 2925R 2989R 3012R 3002R 2996 2975R 2993R 2991R 2986 2977R 2988R 2985 2994 2997R 2994R 2987 2991 2931R 2979R 2989R
TPSSh 3074R 2684R 2935R 2751R 2960R 2976R 2971R 2888R 2951R 2974R 2962R   2935R 2949R 2953R 2950R 2932R 2951R 2949R   2958R 2957R     2888R 2935R 2951R
wB97X-D 3152R 2708R 2965R 2801R 2987R 3000R 2995R 2917R 2982R 3003R 2996R   2967R 2979R 2984R 2985R 2961R 2982R 2984R   2993R 2990R     2905R 2963R 2982R
B97D3 2985R 2631R 2882R 2683R 2894R 2923R 2918R 2824R 2907R 2927R 2923R   2894R 2899R 2915R 2909R 2890R 2913R 2908R   2920R 2919R     2847R 2891R 2914R
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) 6-311+G(3df,2pd) 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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 3213R 2682R 3030R 2748R 3049R 3119R 3115R 2950R 3089R 3073R 3047R 3054 3064R 3076R 3055R 3047R 3023R 3044R 3041R 3092 3060R 3050R 3078 3061 2936R 3024R 3044R
MP2=FULL 3213R 2680R 3029R 2747R 3048R 3127R 3120R 2950R 3085R 3080R 3053R 3055 3063R 3083R 3056R 3047R 3029R 3059R 3040R 3100 3062R 3065R 3082 3066 2939R 3030R 3055R
MP3 3126 2641 3002 2707 3018 3102 3096 2920 3076 3056 3034 3044 3053 3059 3042 3035 3010 3033 3030 3072 3048 3036 3062 3050 2917 3011 3031
MP3=FULL         3018   3102                           3047 3052     2920 3016 3040
MP4 3078 2603 2970 2673 2988 3074 3067 2880 3047 3031 2999 3010 3024 3036 3011 3006 2984 3000 2996 3050 3016 3006 3039 3018 2890 2982 3000
MP4=FULL 3079 2601 2968 2672 2987 3082 3075 2883 3043 3040 3004 3010 3019 3043 3011 3002 2989 3014 2994 3060 3016 3019 3046 3022 2893 2988 3010
B2PLYP 3133R 2687R 2973R 2747R 2994R 3023R 3017R 2912R 2997R 3008R 2995R 2994 2980R 2994R 2991R 2985 2968R 2985R 2982 3000 2996R 2990R 2990 2994 2901R 2969R 2985R
B2PLYP=FULL 3133R 2686R 2972R 2747R 2994R 3026R 3019R 2912R 2996R 3010R 2996R   2980R 2996R 2991R   2970R 2989R     2997R 2995R     2902R 2971R 2988R
B2PLYP=FULLultrafine 3133R 2686R 2972R 2747R 2994R 3026R 3019R 2912R 2996R 3010R 2996R   2980R 2996R 2991R   2970R 2989R     2997R 2995R     2902R 2971R 2988R
Configuration interaction CID 3059 2619 3007 2688 3025 3103 3098 2929 3079 3070 3054 3063 3058 3066 3060 3060 3027 3059 3055 3080 3065 3062 3069 3067 2938 3029 3055
CISD 3043   2997 2670 3017   3088 2921 3074 3067 3050 3056 3049 3056 3053 3054 3019 3052 3050 3071 3058 3055 3059 3060 2930 3020 3049
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) 6-311+G(3df,2pd) 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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 3043 2579 2964 2651 2985 3069 3062 2885 3044 3031 3012 3023 3021 3031 3016 3017 2988 3009 3012 3044 3026 3020 3034 3029 2896 2989 3013
QCISD(T) 3042 2574 2947 2647 2963 3056 3048 2858 3029 3017 2988 3001 3005 3015 3000 2997 2970 2990 2989 dnf 3005 2997 3021 3007 2876 2969 2991
QCISD(T)=FULL         2965   3056       2993     3025 3000 2993 2976 3005 2988   3006 3010     2880 2974 3001
QCISD(TQ) dnf 2571 2944 2645 2963 3053 3045 2858 3027 3014 2986 2998 3003 3015 2998 2995 2968 2988 2987 3029 3002   3017 3004      
Coupled Cluster CCD 3059 2601 2977 2671 2996 3081 3076 2896 3060 3043 3023 3034 3034 3043 3031 3026 3000 3024 3021 3056 3036 3026 3046 3039 2908 3002 3022
CCSD 3043 2580 2965 2652 2985 3070 3064 2887 3044 3030 3011 3024 3019 3032 3019 3018 2989 3013 3013 3044 3025 3020 3035 3029 2898 2991 3013
CCSD=FULL 3043 2578 2964 2651 2985 3078 3072 2887 3045 3040 3015 3027 3018 3039 3021 3019 2995 3029 3009 3056 3028 3037 3045 3039 2902 2997 3025
CCSD(T) 3042 2573 2947 2647 2963 3056 3048 2859 3027 3017 2989 3001 3006 3015 3001 2998 2969 2992 2989 dnf 3005 2996 3021 3007 2878 2970 2992
CCSD(T)=FULL 3042 2572 2945 2647 2962 3064 3056 2862 3026 3026 2994 3001 3004 3026 3001 2998 2974 3006 2988 3042 3006 3011 3028 3012 2881 2975 3001
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) 6-311+G(3df,2pd) 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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ 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 2940R 3175R 2925R 3128R 2924R 2874R     3145R
density functional LSDA 2646 2854 2641 2820 2637 2626      
BLYP 2619 2820 2606 2793 2614 2585     2861R
B1B95 2746 2952 2742 2934   2738     3001R
B3LYP 2715R 2926R 2701R 2890R 2710R 2681R     2949R
B3LYPultrafine 2715 2926 2701 2891 2710 2681     2949R
B3PW91 2754 2962 2736 2925 2741 2705     2979R
mPW1PW91 2775 2990 2760 2952 2766 2729     3000R
M06-2X 2779 2972 2773 2943 2787 2772     2997R
PBEPBE 2667 2871 2654 2839 2661 2627     2900R
PBEPBEultrafine 2667 2871 2654 2839 2661 2634     2900R
PBE1PBE 2775 2989 2761 2952 2767 2729     2999R
HSEh1PBE 2770 2984 2757 2948 2762 2730     2997R
TPSSh                 2958R
wB97X-D 2792R 3003R 2774R 2972R 2784R 2739R     2994R
B97D3                 2920R
Moller Plesset perturbation MP2 2772R 3039R 2744R 2985R 2774R 2711R     3072R
MP2=FULL 2770 3039 2744 2985 2774 2706     3083R
MP3 2717 3000 2699 2947 2723 2667      
MP4 2685 2972 2664 2916 2688 2629      
MP4=FULL 2685 2972 2664 2916 2688 2624      
B2PLYP 2747 2984 2729 2943 2745 2698     3000R
B2PLYP=FULL                 3004R
B2PLYP=FULLultrafine                 3004R
Configuration interaction CID 2689 3008 2678 2957 2692 2645     3077
CISD 2673 3002 2662 2951 2674 2626     3070
Quadratic configuration interaction QCISD 2661 2971 2644 2912 2662 2605     3035
QCISD(T) 2659 2952 2639 2895 2658 2598     3013
QCISD(T)=FULL                 3028
QCISD(TQ) 2658 2948 2638 2891 2657 2597      
Coupled Cluster CCD 2678 2979 2663 2924 2682 2627     3045
CCSD 2662 2970 2645 2912 2663 2606     3036
CCSD=FULL 2662 2970 2645 2912 2663 2604     3049
CCSD(T) 2659 2952 2639 2895 2658 2599     3013
CCSD(T)=FULL 2659 2952 2639 2895 2658 2594     3029
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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