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Calculated Frequencies for OH (Hydroxyl radical) 2Π C∞v

19 07 18 15 43
InChI=1S/HO/h1H INChIKey=TUJKJAMUKRIRHC-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 3615
composite G2 3997
G3 3997
G3B3 3645
G3MP2 3996
G4 3696
CBS-Q 4010
molecular mechanics DREIDING 2951

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(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 4065 3606 3606 3827 3997 3821 4054 4038 4054 4053 4067 4059 4026 4010 4039 4042 4036 4032 4041 4039 4010 4032 4037 4033
ROHF 4067 3633 3633 3827 4013 4069 4072 4054 4051 4050 4063 4059 4026 4025 4053 4042 4036 4032 4040 4053     4053 4047
density functional LSDA 3540 3183 3183 3389 3575 3621 3619 3554 3624 3622 3629 3632 3603 3553 3618 3616 3594 3610 3613 3618        
BLYP 3381 3092 3092 3306 3483 3537 3549 3483 3552 3542 3573 3574 3534 3459 3547 3555 3533 3547 3555 3547     3534 3549
B1B95 3615 3298 3298 3510 3708 3742 3746 3747 3747 3744 3778 3777 3745 3676 3756 3760 3746 3750 3759 3756     3750 3753
B3LYP 3572 3252 3252 3463 3641 3695 3702 3649 3705 3696 3722 3721 3685 3624 3697 3703 3682 3695 3703 3697     3684 3695
B3LYPultrafine 3567 3252 3252 3462 3641 3693 3701 3647 3702 3693 3719 3719 3682 3622 3695 3700 3680 3693 3700       3684 3695
B3PW91 3619 3309 3309 3510 3688 3741 3744 3686 3742 3740 3755 3754 3723 3672 3733 3736 3717 3728 3735 3733     3718 3730
mPW1PW91 3666 3345 3345 3549 3723 3776 3779 3724 3776 3774 3790 3789 3758 3706 3767 3770 3750 3762 3769 3767     3755 3766
M06-2X 3715 3386 3386 3554 3706 3756 3757 3715 3767 3754 3795R 3775 3748 3696 3751 3755 3734 3745 3752       3734 3747
PBEPBE 3460 3151 3150 3360 3545 3599 3605 3537 3603 3599 3620 3619 3583 3521 3597 3599 3578 3594 3599 3597     3579 3594
PBEPBEultrafine 3458 3154 3154 3361 3542 3594 3600 3533 3598 3594 3616 3616 3581 3516 3592 3596 3573 3589 3596       3579 3594
PBE1PBE 3672 3333 3333 3539 3721 3773 3775 3721 3772 3770 3786 3785 3753 3706 3763 3765 3747 3758 3764       3753 3762
HSEh1PBE 3663 3327 3327 3532 3714 3767 3769 3715 3767 3764 3779 3779 3748 3700 3757 3761 3742 3752 3759       3744 3756
TPSSh 3543 3246 3246 3446 3617 3671 3675 3621 3674 3669 3691   3664 3597 3670 3675 3645 3669 3675       3647 3670
wB97X-D 3670 3394 3394 3578 3745 3800 3797 3746 3792 3797 3804   3776 3797 3784 3791 3776 3778 3791       3777 3782
B97D3 3438 3184 3183 3373 3552 3615 3620 3555 3623 3618 3638   3608 3539 3617 3624 3595 3615 3624       3596 3614R
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(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 3818 3378 3378 3548 3738 3841 3823 3793 3856 3836 3828 3840 3803 3790 3820 3823 3767 3794 3813 3820 3789 3813 3771 3796
MP2=FULL 3819 3378 3378 3548 3739 3844 3825 3796 3860 3840 3832 3855 3806 3794 3837 3829 3772 3820 3822 3840 3792 3818 3772 3816
ROMP2 3817 3368 3368 3542 3739 3841 3822 3793 3849 3832 3821 3833 3800 3791 3817 3815 3766 3791 3805 3817     3766 3792
MP3 3671 3334 3334 3522 3712 3832 3823 3773 3848 3829 3835 3845 3805 3778 3821 3828 3763 3801 3821       3768 3802
MP3=FULL   3334 3334 3526 3712 3835 3824 3777 3852 3833 3839   3808 3784 3839   3769 3828         3769 3823
MP4 3589 3269 3269 3473 3663 3791 3775 3709 3792 3784 3767 3777 3741 3736 3760 3761 3707 3730 3750       3706 3735
MP4=FULL 3589 3270 3270 3473 3664 3794 3776 3712 3796 3788 3771 3793 3742 3739 3779 3768 3709 3758 3760       3708 3758
B2PLYP 3683 3307 3307 3506 3694 3762 3755 3716 3770 3760 3767 3770 3737 3700 3750 3752 3723 3736 3747       3725 3741
B2PLYP=FULL 3683 3307 3307 3506 3695 3763 3757 3717 3771 3761 3768 3774 3737 3701 3755 3754 3724 3744 3750       3725 3746
B2PLYP=FULLultrafine 3685 3306 3306 3509 3693R 3766 3760 3720 3772 3764 3769   3741 3700R 3754R   3724 3743         3724 3745
Configuration interaction CID 3529 3303 3303 3506 3715 3837 3832 3776 3853 3846 3858 3867 3813 3783 3841 3854 3781 3825 3848 3841     3784 3826
CISD 3551   3256 3462 3690   3806 3750 3829 3827 3834 3844 3787 3760 3820 3832 3756 3802 3826 3820     3761 3803
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(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 3551 3222 3222 3425 3649 3778 3763 3704 3791 3784 3783 3794 3743 3722 3772 3781 3707 3750 3773 3772     3708 3753
QCISD(T) 3552 3199 3199 3416 3624 3762 3745 3678 3761 3758 3745 3757 3714 3700 3738 3742 3678 3710 3731 3738     3680 3715
QCISD(T)=FULL         3628   3746       3755     3706 3762 3754 3682 3744 3747       3682 3738
QCISD(TQ)   3196 3196 3411 3618 3756 3741 3673 3757 3753 3744 3755 3714 3694 3735 3741 3674 3709 3731       3677 3714
QCISD(TQ)=FULL         3622   3742       3754     3700 3760 3752 3679 3743         3678 3737
Coupled Cluster CCD 3529 3278 3278 3479 3681 3807 3799 3737 3820 3809 3818 3827 3778 3752 3802 3812 3744 3783 3806 3802     3744 3786
CCSD 3473 3224 3224 3428 3651 3781 3769 3702 3792 3786 3789 3799 3748 3726 3777 3786 3713 3756 3778 3773     3715 3759
CCSD=FULL 3473 3225 3225 3428 3652 3782 3769 3710 3797 3791 3794 3816 3749 3727 3796 3794 3715 3784 3789       3716 3780
CCSD(T) 3474   3200 3417 3625 3763 3747 3679 3768 3759 3753 3760 3713 3701 3740 3745 3681 3713 3735 3740 3701 3733 3684 3719
CCSD(T)=FULL 3475 3200 3200 3417 3630 3765 3749 3682 3767 3763 3753 3776 3715 3707 3763 3752 3686 3742 3745 3763 3704 3738 3685 3742
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(T+d)Z cc-pCVDZ 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 3909 4047 3836 4025 3855 3855     4043
ROHF 3909 4047 3836 4025 3855 3855     4058
density functional LSDA 3428 3580 3372 3553 3408 3408      
BLYP 3384 3529 3332 3505 3336 3335     3561
B1B95 3586 3738 3547 3735 3548 3548     3765
B3LYP 3532 3682 3477 3659 3489 3488     3706
B3LYPultrafine 3532 3682 3477 3659 3489 3488     3707
B3PW91 3581 3732 3519 3706 3530 3530     3745
mPW1PW91 3622 3771 3558 3745 3569 3568     3776
M06-2X 3668 3816 3613 3791 3579 3579     3756
PBEPBE 3444 3595 3388 3571 3386 3385     3603
PBEPBEultrafine 3444 3595 3388 3571 3388 3387     3605
PBE1PBE 3617 3769 3555 3744 3561 3561     3772
HSEh1PBE 3607 3760 3547 3737 3554 3553     3767
TPSSh                 3679
wB97X-D 3633 3776 3565 3742 3592 3591     3796
B97D3                 3628
Moller Plesset perturbation MP2 3616 3769 3546 3751 3555 3554     3818
MP2=FULL 3616 3769 3546 3751 3555 3554     3815
ROMP2 3598 3761 3528 3743 3546 3544     3816
MP3 3575 3736 3509 3723 3528 3528     3822
MP3=FULL                 3819
MP4 3528 3691 3451 3670 3483 3483     3763
MP4=FULL 3528 3691 3451 3670 3483 3483     3760
B2PLYP 3576 3732 3513 3709 3524 3523     3757
B2PLYP=FULL 3576 3732 3513 3709 3524 3524     3756
B2PLYP=FULLultrafine                 3755
Configuration interaction CID 3556 3743 3489 3730 3512 3512     3843
CISD 3514 3721 3445 3706 3468 3468     3821
Quadratic configuration interaction QCISD 3482 3678 3410 3659 3434 3434     3773
QCISD(T) 3474 3654 3394 3633 3420 3419     3741
QCISD(T)=FULL                 3739
QCISD(TQ) 3469 3647 3389 3627 3414 3413     3738
QCISD(TQ)=FULL                 3736
Coupled Cluster CCD 3533 3707 3465 3692 3484 3484     3804
CCSD 3485 3680 3414 3662 3433 3432     3778
CCSD=FULL 3485 3680 3414 3662 3433 3433     3779
CCSD(T) 3477 3655 3395 3634 3421 3420     3743
CCSD(T)=FULL 3477 3655 3395 3634 3421 3421     3741
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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