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Bad vibrational frequency predictions

19 02 11 15 45

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