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Calculated Frequencies for HBr (hydrogen bromide) 1Σ C∞v

19 07 18 15 43
InChI=1S/BrH/h1H INChIKey=CPELXLSAUQHCOX-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 2440
PM3 2119
PM6 2542
composite G2 2800
G3 2818
G3B3 2611
G3MP2 2818
G4 2640
CBS-Q 2863

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 3120 2475 2804 2638 2800 2846 2821 2757 2796 2858 2794 2795 2811 2794 2799 2802 2794 2799 2804 2791
ROHF   2475 2804 2640 2800 2846 2805 2759 2796   2792 2796 2811 2792 2800 2802 2791 2800 2804 2791
density functional LSDA 2811 2220 2559 2371 2551 2625 2584 2498 2558 2665     2563 2583   2557        
BLYP 2694 2178 2482 2317 2478 2540 2504 2428 2486 2580 2501 2510 2483 2514   2484 2516   2486 2515
B1B95 2866 2309 2652 2490 2663 2723 2693 2653 2653 2743 2674 2675 2660 2674   2668 2674   2670 2678
B3LYP 2830 2267 2602 2432 2591 2659 2631 2542 2600 2694 2611 2618 2601 2620 2619 2599 2622 2619 2601 2621
B3LYPultrafine   2333     2619 2647 2619 2564   2670 2611 2613 2617 2617   2614 2618   2601 2621
B3PW91 2863 2287 2635 2467 2632 2709 2676 2579 2637 2730 2645 2652 2644 2653   2637 2654   2639 2653
mPW1PW91 2901 2313 2663 2497 2660 2735 2708 2607 2664 2755 2669 2675 2672 2676   2663 2677   2666 2676
M06-2X 3238 2295 2657 2551 2701 2678 2657 2646 2644 2692 2679R 2672 2674 2670   2666 2670   2668 2670
PBEPBE 2756 2204 2531 2364 2535 2607 2573 2480 2539 2639 2549 2558 2544 2560   2539 2561   2542 2560
PBEPBEultrafine   2288     2583 2605 2578 2522   2628 2549 2568 2580 2573   2574 2574   2542 2560
PBE1PBE 2901 2660 2660 2492 2659 2659 2702 2605 2661 2749 2666 2672 2671 2673   2662 2673   2665 2672
HSEh1PBE 2876 2306 2655 2478 2648 2720 2690 2594 2651 2743 2657 2661 2660 2663   2652 2664   2654 2663
TPSSh 2903 2262 2623 2468 2631 2712 2681 2573 2631 2733 2638 2646 2634 2648 2647 2626 2650 2647 2629 2649
wB97X-D 2730 2365 2692 2521 2669 2748 2722 2621 2675 2763 2679 2687 2722 2688 2684 2671 2688 2684 2674 2688
B97D3 2731 2211 2537 2368 2533 2623 2589 2480 2545 2653 2558 2572 2547 2575 2570 2543 2577 2570 2545 2576R
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2971 2346 2702 2495 2680 2766 2733 2629 2741 2798 2706 2742 2753 2763 2747 2726 2762 2747 2728 2759
MP2=FULL 2971 2345 2702 2494 2683 2772 2739 2631 2745 2833 2718 2727 2761 2778 2735 2736 2792 2735 2737 2788
MP3         2641   2740       2678 2720 2731 2732         2708 2732
MP3=FULL   2288 2662 2444 2645 2749 2716 2589 2724 2805 2689 2707 2738 2750   2714 2763   2716 2759
MP4   2250     2616       2695   2650 2699 2710 2712   2681 2709   2684 2708
MP4=FULL   2248     2619       2697   2659   2718 2723   2691 2737   2693 2733
B2PLYP 2904 2309 2656 2472 2640 2717 2685 2590 2666 2744 2658 2676 2674 2679   2660 2678   2662 2681
B2PLYP=FULL 2904 2308 2656 2472 2641 2719 2687 2591 2668 2755 2663 2671 2676 2687   2663 2691   2665 2690
B2PLYP=FULLultrafine 2898 2344 2664 2485 2654R 2703 2673 2599 2663 2737 2658 2662 2677R 2675R   2664 2680   2666 2679
Configuration interaction CID   2254 2664 2415 2645     2591     2697   2736 2761         2721 2760
CISD   2238 2656 2398 2637     2584     2689   2727 2751         2713 2758
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2222 2624 2379 2608 2709 2680 2550 2689 2746 2654 2692 2702 2712   2680 2716   2683 2714
QCISD(T)         2593     2529     2635 2678 2690 2695   2665 2696   2668 2694
QCISD(T)=FULL         2597   2675       2645   2698 2708 2671 2675 2724 2670 2677 2720
QCISD(TQ)         2589   2663       2632   2687 2692 2675 2662 2693 2679 2664 2691
QCISD(TQ)=FULL         2593   2671       2642   2695 2705 dnf 2671 2721 dnf 2674 dnf
Coupled Cluster CCD   2240 2635 2401 2618 2720 2694 2560 2700 2757 2666 2705 2714 2722   2693 2726   2695 2724
CCSD         2608 2709 2678 2550 2689 2747 2655 2693 2702 2713 2697 2682 2717 2702 2684 2715
CCSD=FULL         2612         2781 2669 2681 2710 2726 2694 2691 2745 2695 2693 2743
CCSD(T)         2593 2700 2666 2529 2675 2733 2636 2678 2690 2695 2678 2667 2697 2682 2669 2695
CCSD(T)=FULL         2599           2645 2666 2697 2704 2671 2676 2726 2670 2678 2720
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 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 2638   2651   2572 2618 2785R   2794
ROHF             2785   2792
density functional LSDA             2572R    
BLYP             2515R   2522
B1B95 2466           2646R   2681
B3LYP 2441   2442   2400 2438 2600R   2627
B3LYPultrafine             2600R   2627
B3PW91             2630R   2658
mPW1PW91             2651R   2680
M06-2X             2665R   2679
PBEPBE             2556R   2567
PBEPBEultrafine             2556R   2567
PBE1PBE             2649R   2677
HSEh1PBE             2643R   2667
TPSSh             2619R   2653
wB97X-D 2525   2552   2486 2491 2667R   2693
B97D3             2556R   2584
Moller Plesset perturbation MP2 2480   2490   2443 2471 2758R   2742
MP2=FULL             2769R   2741
ROMP2             2758    
MP3             2729   2717
MP3=FULL             2738   2712
MP4             2704   2690
MP4=FULL             2714   2688
B2PLYP             2659R   2679
B2PLYP=FULL             2662R   2678
B2PLYP=FULLultrafine             2662R   2669
Configuration interaction CID             2751   2746
CISD             2745   2740
Quadratic configuration interaction QCISD             2705   2693
QCISD(T)             2688   2675
QCISD(T)=FULL             2698   2673
QCISD(TQ)                 2672
QCISD(TQ)=FULL                 2670
Coupled Cluster CCD             2715   2703
CCSD             2706   2693
CCSD=FULL             2716   2693
CCSD(T)             2688   2676
CCSD(T)=FULL             2698   2673
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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