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Vibrational frequency scaling factors

This allows you to save your own vibrational scaling factors. 2015 08 12 15:15
Click on a table entry to change the scale factor for that method and basis set. The new value will be stored on your machine as a cookie. Values previously stored in a cookie are shown in italics.
 semi-empirical 0.9535 0.974 1.0624 1 1 1 1 1 1 1 0.936 1

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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ 0.8165 0.9056 0.9026 0.9029 0.8985 0.9026 0.9042 0.9044 0.9085 0.9055 0.9086 1.0000 0.9086 0.9080 0.9101 0.9084 0.9106 0.9104 0.9085 1.0000 0.9103 1.0000 1.0000 0.9163 0.9131 1.0000 1.0000 1.0000 0.9130 1.0000 0.9070 0.9085 0.8953 0.9070 0.8546 0.8559 0.8556 0.9126 1.0000 0.9085 1.0000 1.0000 0.8607 0.9010 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8955 0.9836 0.9820 0.9797 0.9813 0.9813 0.9839 0.9837 0.9877 0.9840 1.0000 1.0000 0.9884 0.9890 0.9885 1.0000 0.9887 1.0111 1.0000 1.0000 0.9899 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9819 1.0000 1.0000 0.9810 0.9837 0.9851 0.9904 0.9896 0.9852 1.0000 1.0000 0.9885 0.9921 0.9903 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9252 0.9945 0.9935 0.9924 0.9919 0.9923 0.9947 0.9975 0.9961 0.9945 0.9945 1.0000 1.0000 1.0016 0.9970 1.0000 0.9981 1.0000 1.0000 1.0000 0.9958 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8830 0.9567 0.9549 0.9537 0.9493 0.9548 0.9566 0.9586 0.9601 0.9577 1.0000 1.0000 0.9569 0.9612 0.9571 1.0000 0.9579 0.9585 1.0000 1.0000 0.9573 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8924 0.9649 0.9620 0.9620 0.9603 0.9608 0.9642 0.9663 0.9668 0.9650 0.9670 0.9700 0.9654 0.9700 0.9651 0.9688 0.9704 0.9675 0.9689 1.0000 0.9654 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9717 0.8924 0.9649 0.9620 0.9620 0.9580 0.9608 0.9627 0.9663 0.9668 0.9650 1.0000 0.9700 1.0000 0.9700 0.9667 1.0000 0.9704 0.9675 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8850 0.9612 0.9594 0.9577 0.9567 0.9584 0.9601 0.9627 0.9631 0.9614 0.9573 1.0000 1.0000 0.9650 0.9616 1.0000 0.9646 0.9651 1.0000 1.0000 0.9640 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8789 0.9546 0.9496 0.9466 0.9483 0.9515 0.9518 0.9544 0.9567 0.9547 1.0000 1.0000 1.0000 0.9583 0.9592 1.0000 0.9583 1.0000 1.0000 1.0000 0.9579 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9470 1.0000 1.0000 1.0000 1.0000 0.9524 1.0000 1.0000 1.0000 1.0000 0.9551 1.0000 1.0000 0.9557 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9136 0.9909 0.9535 0.9862 0.9857 0.9863 0.9886 0.9896 0.9909 0.9897 0.9918 0.9900 1.0000 0.9942 0.9931 1.0000 0.9939 0.9935 1.0000 1.0000 0.9926 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9949 0.9136 0.9909 0.9535 0.9862 0.9835 0.9863 0.9886 0.9896 0.9909 0.9897 1.0000 0.9900 1.0000 0.9942 0.9931 1.0000 0.9939 0.9900 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9503 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9633 1.0000 1.0000 0.9510 0.9543 0.9548 0.9596 1.0000 1.0000 1.0000 1.0000 1.0000 0.9619 0.9611 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9594 1.0000 0.9625 1.0000 1.0000 0.9650 1.0000 1.0000 1.0000 1.0000 0.9683 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9478 1.0000 0.9485 1.0000 1.0000 1.0000 0.9565 1.0000 1.0000 1.0000 1.0000 1.0000 0.9560 1.0000 1.0000 0.9566 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9804 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8719 0.9545 0.9513 0.9568 0.9430 0.9365 0.9406 0.9503 0.9502 0.9445 0.9434 0.9500 0.9479 0.9525 0.9495 0.9617 0.9590 0.9529 0.9631 1.0000 0.9525 1.0000 1.0000 0.9559 0.9532 1.0000 1.0000 1.0000 0.9621 0.8889 0.9548 0.9480 0.9501 0.9422 0.9344 0.9392 0.9471 0.9486 0.9423 0.9427 1.0000 0.9527 0.9504 0.9494 0.9571 0.9692 0.9514 0.9564 1.0000 0.9481 1.0000 1.0000 0.9547 0.9511 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8936 0.9680 0.9648 0.9659 0.9386 0.9349 0.9305 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9479 0.9447 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9383 1.0000 0.9316 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9698 0.9438 0.9438 0.9548 0.9438 0.9438 0.9590 0.9697 1.0000 0.9438 1.0000 1.0000 0.9669 0.9692 1.0000 0.9769 0.9732 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9788 1.0000 1.0000 0.9616 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9663 0.9651 0.9629 1.0000 0.9752 0.9693 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9492 1.0000 0.9524 1.0000 1.0000 0.9550 1.0000 1.0000 1.0000 1.0000 0.9594 1.0000 1.0000 0.9610 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9520 1.0000 1.0000 0.9484 1.0000 0.9510 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9487 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9316 0.9305 0.9352 0.9237 0.9240 0.9240 0.9291 1.0000 1.0000 0.9240 1.0000 1.0000 0.9240 0.9265 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9413 0.9344 0.9378 0.9258 0.9176 0.9218 0.9253 1.0000 1.0000 0.9218 1.0000 1.0000 0.9218 0.9298 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9692 0.9611 0.9636 0.9523 0.9414 0.9454 0.9574 0.9541 0.9474 0.9537 1.0000 0.9553 0.9594 0.9555 1.0000 0.9687 0.9624 1.0000 1.0000 0.9547 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9537 0.9537 0.9537 0.9593 0.9373 0.9390 0.9628 1.0000 1.0000 0.9537 1.0000 1.0000 0.9531 0.9486 1.0000 0.9778 0.9727 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9723 0.9565 0.9595 0.9465 0.9376 0.9423 0.9551 0.9551 0.9472 0.9431 1.0000 0.9480 0.9567 0.9337 1.0000 0.9645 0.9570 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9431 0.9431 0.9431 0.9443 0.9326 0.9338 0.9535 1.0000 0.9455 0.9431 1.0000 1.0000 0.9473 0.9412 1.0000 1.0000 0.9558 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9498 1.0000 1.0000 1.0000 1.0000 0.9416 1.0000 1.0000 1.0000 1.0000 0.9481 1.0000 1.0000 0.9510 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9906 0.9431 0.9431 0.9621 0.9485 0.9596 0.9626 0.9647 1.0000 0.9869 1.0000 1.0000 0.9788 0.9748 0.9697 0.9625 0.9699 0.9750 1.0000 0.9650 1.0000 1.0000 0.9709 0.9660 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9707 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9632 0.9580 0.9656 0.9712 0.9637 0.9580 1.0000 0.9591 1.0000 1.0000 0.9688 0.9663 1.0000 1.0000 1.0000 1.0000

CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD 0.9014 0.8980 0.9125 0.9034 0.8999 0.9004 0.9085 0.9085 0.9085 0.9085 0.9085 0.9085 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.9945 0.9945 0.9945 0.9945 0.9575 0.9572 1.0000 1.0000 1.0000 1.0000 0.9684 0.9657 0.9745 0.9694 0.9612 0.9613 0.9684 0.9657 0.9745 0.9694 0.9612 0.9613 0.9573 0.9573 0.9573 0.9573 0.9573 0.9573 0.9499 0.9499 0.9499 0.9499 0.9499 0.9499 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9663 0.9494 0.9760 0.9528 0.9631 0.9653 0.9427 0.9427 0.9427 0.9427 0.9427 0.9427 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9438 0.9438 0.9438 0.9438 0.9438 0.9438 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9240 0.9240 0.9240 0.9240 0.9240 0.9240 0.9218 0.9218 0.9218 0.9218 0.9218 0.9218 0.9537 0.9537 0.9537 0.9537 0.9537 0.9537 0.9537 0.9537 0.9537 0.9537 0.9537 0.9537 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9431 0.9431 0.9431 0.9431 0.9431 0.9431 0.9431 0.9431 0.9431 0.9431 0.9431 0.9431 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9431 0.9431 0.9431 0.9431 0.9431 0.9431 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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.
Some of the above values were taken from
A.P. Scott, L. Radom, Harmonic Vibrational Frequencies: An Evaluation of Hartree-Fock, Moller-Plesset, Quadratic Configuration Interaction, Density Functional Theory and Semiempirical Scale Factors, J. Phys. Chem. 100, 16502, 1996
In this table many scale factors were assumed to be the same for different basis sets and similar methods.
References dealing with the scaling of vibrational frequencies
Title Journal Volume Issue Pages Year Authors
Ab initio Vibrational Spectra and Their Use in the Identification of Unusual Molecules Chem. Rev. 86 4 709-730 1986 BA Hess, LJ Schaad, P Carsky, R Zahradnik
Calculations of Molecular Vibrational Frequencies Using Semiempirical Methods J. Comp. Chem. 12 948-952 1991
Harmonic Vibrational Frequencies: An Evaluation of Hartree-Fock, Moller-Plesset, Quadratic Configuration Interaction, Density Functional Theory and Semiempirical Scale Factors J. Phys. Chem. 100 16502 1996 AP Scott, L Radom
The Theoretical Prediction of Molecular Radical Species: a Systematic Study of Equilibrium Geometries and Harmonic Vibrational Frequencies J. Phys. Chem. A 105 42 9736-9747 2001 M Head-Gordon, EFC Byrd, CD Sherrill
Harmonic Frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set Theor. Chem. Acc. 105 413-421 2001 HB Schlegel, J Velkovski, MD Halls
High Level ab Initio Quantum Mechanical Predictions of Infrared Intensities J. Phys. Chem. A 106 5 819-832 2002 B Galabov, Y Yamaguchi, RB Remington, HF Schaefer
Uncertainties in Scaling Factors for ab Initio Vibrational Frequencies J. Phys. Chem. 109 37 8430-8437 2005 KK Irikura, RD Johnson, RN Kacker

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