| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies | |
| semi-empirical | PM3 | 940R |
|---|---|---|
| PM6 | 981 | |
| composite | G2 | 631R |
| G3 | 638R | |
| G3B3 | 714 | |
| G4 | 733 | |
| CBS-Q | 647R |
| 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 | 1026R | 779R | 710R | 642R | 631R | 631R | 615R | 634R | 634R | 688R | 621R | 623R | 642R | 638R | 638R | 608R | 629R | 634R | 609R | 628R |
| ROHF | 772 | 703 | 630 | 620 | 620 | 603 | 617 | 617 | 606 | dnf | 630 | 624 | 623 | 594 | 613 | 619 | 595 | 613 | |||
| density functional | LSDA | 1524 | 842 | 818 | 797 | 797 | 791 | 823 | 823 | 849 | 814 | 816 | 832 | 799 | 822 | ||||||
| BLYP | 1412R | 892R | 749R | 723R | 706R | 706R | 693R | 722R | 722R | 767R | 720R | 709R | 718R | 728R | 692R | 716R | 695R | 717R | |||
| B1B95 | 1274R | 760R | 760R | 723R | 714R | 714R | 704R | 731R | 731R | 771R | 731R | 722R | 725R | 741R | 706R | 734R | 708R | 736R | |||
| B3LYP | 1345R | 882R | 747R | 711R | 699R | 699R | 686R | 716R | 716R | 759R | 714R | 703R | 710R | 723R | 727R | 686R | 713R | 723R | 689R | 714R | |
| B3LYPultrafine | 882R | 699R | 699R | 686R | 716R | 759R | 714R | 703R | 710R | 723R | 686R | 713R | 689R | 714R | |||||||
| B3PW91 | 1329R | 890 | 761 | 730 | 720 | 720 | 712 | 740 | 740R | 778R | 741R | 729R | 731 | 748 | 714R | 741R | 716R | 744R | |||
| mPW1PW91 | 1297R | 884R | 757R | 723R | 715R | 715R | 707R | 734R | 734R | 773R | 735R | 724R | 726R | 744R | 709R | 738R | 711R | 739R | |||
| M06-2X | 1104R | 904R | 784R | 746R | 759R | 759R | 748R | 773R | 773R | 810R | 772R | 757R | 769R | 775R | 753R | 766R | 754R | 767R | |||
| PBEPBE | dnf | 902R | 771R | 750R | 736R | 736R | 727R | 756R | 756R | 795R | 756R | 744R | 749R | 764R | 729R | 754R | 732R | 756R | |||
| PBEPBEultrafine | 902R | 736R | 736R | 727R | 756R | 795R | 756R | 744R | 749R | 764R | 729R | 754R | 732R | 756R | |||||||
| PBE1PBE | 1302R | 759R | 759R | 726R | 719R | 719R | 710R | 738R | 738R | 777R | 739R | 727R | 729R | 749R | 713R | 742R | 715R | 743R | |||
| HSEh1PBE | 1306R | 887R | 756R | 720R | 710R | 710R | 701R | 729R | 729R | 768R | 729R | 718R | 720R | 737R | 702R | 730R | 705R | 732R | |||
| TPSSh | 1346R | 901R | 773R | 748R | 733R | 733R | 727R | 751R | 751R | 791R | 753R | 743R | 744R | 763R | 767R | 728R | 755R | 764R | 730R | 757R | |
| wB97X-D | 1029R | 886R | 744R | 706R | 681R | 681R | 671R | 712R | 712R | 746R | 708R | 704R | 702R | 724R | 725R | 674R | 717R | 724R | 677R | 718R | |
| B97D3 | dnf | 861R | 751R | 726R | 716R | 716R | 707R | 737R | 737R | 777R | 736R | 728R | 732R | 746R | 749R | 711R | 736R | 747R | 714R | 738R | |
| 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 | 706R | 782R | 714R | 707R | 707R | 707R | 688R | 705R | 705R | 773R | 706R | 618R | 637R | 638R | 623R | 585R | 605R | 618R | 589R | 604R |
| MP2=FULL | 703R | 785R | 714R | 650R | 587R | 587R | 568R | 620R | 620R | 681R | 595R | 622R | 638R | 652R | 637R | 585R | 572R | 607R | 590R | 558R | |
| ROMP2 | 713 | 712 | 712 | dnf | dnf | dnf | dnf | 751 | 751 | 826 | 768 | 621 | 639 | 645 | 590 | 594 | 618 | ||||
| MP3 | 730 | 710 | |||||||||||||||||||
| MP4 | 766 | 725 | 718 | 639 | 643 | 664 | 605 | 636 | |||||||||||||
| MP4=FULL | 771 | 612 | 642 | 645 | 680 | 607 | 618 | ||||||||||||||
| B2PLYP | 885R | 870R | 744R | dnf | 651R | 651R | 640R | dnf | dnf | 702R | dnf | 722R | 710R | 745R | 699R | 736R | 704R | 742R | |||
| B2PLYP=FULL | 897R | 872R | 744R | 696R | 711R | 711R | 702R | 728R | 728R | 770R | 732R | 723R | 711R | 750R | 700R | 735R | 706R | 745R | |||
| B2PLYP=FULLultrafine | 897R | 872R | 744R | 696R | 711R | 711R | 702R | 728R | 728R | 770R | 732R | 723R | 711R | 750R | 700R | 735R | 706R | 745R | |||
| Configuration interaction | CID | 786 | 721 | 702 | 724 | 720 | 721 | 649 | 660 | 614 | 642 | ||||||||||
| CISD | 818 | 737 | 712 | 730 | 718 | 716 | 671 | 680 | 643 | 664 | |||||||||||
| 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 | 849 | 765 | 752 | 780 | 780 | 768 | 758 | 758 | 833 | 754 | 740 | 728 | 767 | 714 | 751 | 719 | 760 | |||
| QCISD(T) | 780 | 756 | 753 | 744 | 728 | 771 | 717 | 756 | 724 | 767 | |||||||||||
| QCISD(T)=FULL | 724 | 718 | 742 | 730 | 784 | 804 | 721 | 749 | 807 | 729 | 764 | ||||||||||
| Coupled Cluster | CCD | 789 | 723 | 708 | 735 | 735 | 716 | 731 | 731 | 803 | 735 | 636 | 649 | 660 | 607 | 637 | 611 | 640 | |||
| CCSD | 773 | 773 | 759 | 749 | 749 | 825 | 743 | 734 | 725 | 760 | 770 | 709 | 746 | 775 | 716 | 754 | |||||
| CCSD=FULL | 721 | 792 | 730 | 735 | 727 | 773 | 793 | 712 | 738 | 798 | 721 | 754 | |||||||||
| CCSD(T) | 780 | 780 | dnf | 756 | 756 | 835 | 754 | 742 | 730 | 771 | 783 | 716 | 756 | 788 | 723 | 766 | |||||
| CCSD(T)=FULL | 724 | 742 | 743 | 731 | 784 | dnf | 718 | 749 | 808 | 728 | 763 | ||||||||||
| 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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 621R | 619R | 595R | 566R | 635R | 635R | |||
| ROHF | 620 | dnf | ||||||||
| density functional | LSDA | 819R | ||||||||
| BLYP | 712R | 721R | ||||||||
| B1B95 | 731R | 736R | ||||||||
| B3LYP | 677R | 673R | 690R | 637R | 709R | 716R | ||||
| B3LYPultrafine | 709R | 716R | ||||||||
| B3PW91 | 735R | 743R | ||||||||
| mPW1PW91 | 731R | 738R | ||||||||
| M06-2X | 766R | 771R | ||||||||
| PBEPBE | 751R | 757R | ||||||||
| PBEPBEultrafine | 751R | 757R | ||||||||
| PBE1PBE | 737R | 741R | ||||||||
| HSEh1PBE | 726R | 731R | ||||||||
| TPSSh | 751R | 757R | ||||||||
| wB97X-D | 689R | 685R | 666R | 608R | 713R | 713R | ||||
| B97D3 | 730R | 740R | ||||||||
| Moller Plesset perturbation | MP2 | 641R | 638R | 598R | 560R | 632R | 621R | |||
| MP2=FULL | 644R | 625R | ||||||||
| ROMP2 | 632 | dnf | ||||||||
| MP3 | 655 | |||||||||
| MP3=FULL | 667 | |||||||||
| MP4 | 659 | |||||||||
| MP4=FULL | 673 | |||||||||
| B2PLYP | 729R | 737R | ||||||||
| B2PLYP=FULL | 734R | 738R | ||||||||
| B2PLYP=FULLultrafine | 734R | 738R | ||||||||
| Configuration interaction | CID | 654 | 646 | |||||||
| CISD | 674 | 662 | ||||||||
| Quadratic configuration interaction | QCISD | 755 | 752 | |||||||
| QCISD(T) | 761 | 759 | ||||||||
| QCISD(T)=FULL | 773 | 759 | ||||||||
| Coupled Cluster | CCD | 653 | 644 | |||||||
| CCSD | 747 | 746 | ||||||||
| CCSD=FULL | 761 | 747 | ||||||||
| CCSD(T) | 760 | 758 | ||||||||
| CCSD(T)=FULL | 773 | 758 |
| Browse | |
|---|---|
| Previous | Next |