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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.
Methods with predefined basis sets
semi-empirical AM1 0.9535
PM3 0.9740
PM6 1.0624
composite G2 1.0000
G3 1.0000
G3B3 1.0000
G3MP2 1.0000
G4 1.0000
CBS-Q 1.0000
molecular mechanics AMBER 1.0000
DREIDING 0.9360
UFF 1.0000

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 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
hartree fock HF 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
ROHF 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
density functional LSDA 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
SVWN 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
BLYP 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
B1B95 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
B3LYP 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
B3LYPultrafine 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
B3PW91 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
mPW1PW91 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
M06-2X 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
PBEPBE 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
PBEPBEultrafine 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
PBE1PBE 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
HSEh1PBE 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
TPSSh 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
wB97X-D 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
B97D3 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
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
Moller Plesset perturbation MP2 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
MP2=FULL 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
PMP2 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
ROMP2 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
MP3 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
MP3=FULL 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
MP4 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
MP4=FULL 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
B2PLYP 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
B2PLYP=FULL 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
B2PLYP=FULLultrafine 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
Configuration interaction CID 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
CISD 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
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
Quadratic configuration interaction QCISD 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
QCISD(T) 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
QCISD(T)=FULL 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
QCISD(TQ) 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
QCISD(TQ)=FULL 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
Coupled Cluster CCD 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
CCSD 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
CCSD=FULL 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
CCSD(T) 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
CCSD(T)=FULL 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
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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.9014 0.8980 0.9125 0.9034 0.8999 0.9004
ROHF 0.9085 0.9085 0.9085 0.9085 0.9085 0.9085
density functional LSDA 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
SVWN 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
BLYP 0.9945 0.9945 0.9945 0.9945 0.9945 0.9945
B1B95 0.9575 0.9572 1.0000 1.0000 1.0000 1.0000
B3LYP 0.9684 0.9657 0.9745 0.9694 0.9612 0.9613
B3LYPultrafine 0.9684 0.9657 0.9745 0.9694 0.9612 0.9613
B3PW91 0.9573 0.9573 0.9573 0.9573 0.9573 0.9573
mPW1PW91 0.9499 0.9499 0.9499 0.9499 0.9499 0.9499
M06-2X 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
PBEPBE 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
PBEPBEultrafine 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
PBE1PBE 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
HSEh1PBE 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
TPSSh 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
wB97X-D 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
B97D3 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
Moller Plesset perturbation MP2 0.9663 0.9494 0.9760 0.9528 0.9631 0.9653
MP2=FULL 0.9427 0.9427 0.9427 0.9427 0.9427 0.9427
PMP2 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
ROMP2 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
MP3 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
MP3=FULL 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
MP4 0.9438 0.9438 0.9438 0.9438 0.9438 0.9438
MP4=FULL 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
B2PLYP 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
B2PLYP=FULL 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
B2PLYP=FULLultrafine 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
Configuration interaction CID 0.9240 0.9240 0.9240 0.9240 0.9240 0.9240
CISD 0.9218 0.9218 0.9218 0.9218 0.9218 0.9218
Quadratic configuration interaction QCISD 0.9537 0.9537 0.9537 0.9537 0.9537 0.9537
QCISD(T) 0.9537 0.9537 0.9537 0.9537 0.9537 0.9537
QCISD(T)=FULL 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
QCISD(TQ) 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
QCISD(TQ)=FULL 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
Coupled Cluster CCD 0.9431 0.9431 0.9431 0.9431 0.9431 0.9431
CCSD 0.9431 0.9431 0.9431 0.9431 0.9431 0.9431
CCSD=FULL 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
CCSD(T) 0.9431 0.9431 0.9431 0.9431 0.9431 0.9431
CCSD(T)=FULL 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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