Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed
Calculated vibrational frequencies ("theory" in table) are calculated at
ROHF/STO-3G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 490 | 406 | 0.172 |
C3H5 | Allyl radical | 1 | A1 | 3114 | 3813 | 699 | 0.817 | |
C3H5 | Allyl radical | 2 | A1 | 3048 | 3705 | 657 | 0.823 | |
C3H5 | Allyl radical | 13 | B2 | 3105 | 3812 | 707 | 0.815 | |
C3H5 | Allyl radical | 14 | B2 | 3016 | 3641 | 625 | 0.828 | |
C2H5 | Ethyl radical | 1 | A' | 3033 | 3721 | 688 | 0.815 | |
C2H5 | Ethyl radical | 2 | A' | 2842 | 3629 | 787 | 0.783 | |
C2H5 | Ethyl radical | 10 | A" | 3112 | 3799 | 687 | 0.819 | |
C2H5 | Ethyl radical | 11 | A" | 2987 | 3746 | 759 | 0.797 | |
C6H5O | phenoxy radical | 1 | A1 | 3090 | 3746 | 656 | 0.825 | |
C6H5O | phenoxy radical | 2 | A1 | 3065 | 3730 | 665 | 0.822 | |
C6H5O | phenoxy radical | 3 | A1 | 3018 | 3711 | 693 | 0.813 | |
C6H5O | phenoxy radical | 21 | B2 | 3074 | 3738 | 664 | 0.822 | |
C6H5O | phenoxy radical | 22 | B2 | 3054 | 3724 | 670 | 0.820 | |
CH3OO | methylperoxy radical | 1 | A' | 3033 | 3736 | 703 | 0.812 | |
CH3OO | methylperoxy radical | 2 | A' | 2954 | 3536 | 582 | 0.835 | |
CH3OO | methylperoxy radical | 9 | A" | 3020 | 3714 | 694 | 0.813 | |
CH2+ | methylene cation | 3 | B2 | 3131 | 3553 | 422 | 0.881 | |
CH2OH | Hydroxymethyl radical | 1 | A | 3650 | 4247 | 597 | 0.859 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 997 | 515 | 0.484 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 450 | 216 | 0.520 |
C2H3 | vinyl | 1 | A' | 3141 | 3776 | 635 | 0.832 | |
C2H3 | vinyl | 2 | A' | 2953 | 3716 | 763 | 0.795 | |
C2H3 | vinyl | 3 | A' | 2912 | 3623 | 711 | 0.804 | |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 3468 | 1251 | 0.639 | |
C2H3+ | vinyl cation | 7 | B2 | 3142 | 3594 | 452 | 0.874 | |
OH | Hydroxyl radical | 1 | Σ | 3570 | 4067 | 497 | 0.878 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 2088 | 531 | 0.745 | |
H2S+ | Hydrogen sulfide cation | 1 | A1 | 2496 | 3124 | 628 | 0.799 | |
H2Se+ | Hydrogen selenide cation | 1 | A1 | 2267 | 2769 | 502 | 0.819 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 1022 | 406 | 0.603 | |
BN | boron nitride | 1 | Σ | 1490 | 1910 | 420 | 0.780 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 458 | -181 | 1.396 | |
BO | boron monoxide | 1 | Σ | 1862 | 2286 | 424 | 0.814 | |
BeH | beryllium monohydride | 1 | Σ | 1987 | 2569 | 582 | 0.773 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2623 | 681 | 0.740 | |
HNB | hydrogen nitrogen boron | 1 | Σ | 3694 | 4258 | 564 | 0.868 | |
HNB | hydrogen nitrogen boron | 2 | Σ | 1830 | 2326 | 497 | 0.786 | |
HNB | hydrogen nitrogen boron | 3 | Π | 433 | 738 | 306 | 0.586 | |
ZnCH2 | Zinc methylene | 1 | A1 | 2959 | 3601 | 642 | 0.822 | |
ZnCH2 | Zinc methylene | 3 | A1 | 514 | 891 | 377 | 0.577 | |
ZnCH2 | Zinc methylene | 4 | B1 | 525 | 989 | 464 | 0.531 | |
ZnCH2 | Zinc methylene | 5 | B2 | 3047 | 3736 | 689 | 0.816 |