Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | Ag | 2580 | 2472 | -46 | Ag | 2518 | |||
2 | Ag | 745 | 714 | -29 | Ag | 743 | |||
3 | Gg | 926 | 888 | T1g | |||||
4 | Gg | 926 | 888 | T1g | |||||
5 | Gg | 926 | 888 | T1g | |||||
6 | Gg | 926 | 888 | -1592 | T1u | 2480 | |||
7 | Gg | 660 | 632 | -1848 | T1u | 2480 | |||
8 | Gg | 660 | 632 | -1848 | T1u | 2480 | |||
9 | Gg | 660 | 632 | -438 | T1u | 1070 | |||
10 | Gg | 660 | 632 | -438 | T1u | 1070 | |||
11 | Gu | 864 | 828 | -242 | T1u | 1070 | |||
12 | Gu | 864 | 828 | 108 | T1u | 720 | |||
13 | Gu | 864 | 828 | 108 | T1u | 720 | |||
14 | Gu | 864 | 828 | 108 | T1u | 720 | |||
15 | Gu | 742 | 711 | T2u | |||||
16 | Gu | 742 | 711 | T2u | |||||
17 | Gu | 742 | 711 | T2u | |||||
18 | Gu | 742 | 711 | T2u | |||||
19 | Hg | 2522 | 2417 | T2u | |||||
20 | Hg | 2522 | 2417 | T2u | |||||
21 | Hg | 2522 | 2417 | Gg | |||||
22 | Hg | 2522 | 2417 | Gg | |||||
23 | Hg | 2522 | 2417 | Gg | |||||
24 | Hg | 950 | 910 | Gg | |||||
25 | Hg | 950 | 910 | Gg | |||||
26 | Hg | 950 | 910 | Gg | |||||
27 | Hg | 950 | 910 | Gg | |||||
28 | Hg | 950 | 910 | Gg | |||||
29 | Hg | 753 | 721 | Gu | |||||
30 | Hg | 753 | 721 | Gu | |||||
31 | Hg | 753 | 721 | Gu | |||||
32 | Hg | 753 | 721 | Gu | |||||
33 | Hg | 753 | 721 | Gu | |||||
34 | Hg | 571 | 547 | Gu | |||||
35 | Hg | 571 | 547 | Gu | |||||
36 | Hg | 571 | 547 | Gu | |||||
37 | Hg | 571 | 547 | -1928 | Hg | 2475 | |||
38 | Hg | 571 | 547 | -1928 | Hg | 2475 | |||
39 | Hu | 932 | 893 | -1582 | Hg | 2475 | |||
40 | Hu | 932 | 893 | -1582 | Hg | 2475 | |||
41 | Hu | 932 | 893 | -1582 | Hg | 2475 | |||
42 | Hu | 932 | 893 | -56 | Hg | 949 | |||
43 | Hu | 932 | 893 | -56 | Hg | 949 | |||
44 | Hu | 523 | 501 | -448 | Hg | 949 | |||
45 | Hu | 523 | 501 | -448 | Hg | 949 | |||
46 | Hu | 523 | 501 | -448 | Hg | 949 | |||
47 | Hu | 523 | 501 | -269 | Hg | 770 | |||
48 | Hu | 523 | 501 | -269 | Hg | 770 | |||
49 | T1g | 945 | 905 | 135 | Hg | 770 | |||
50 | T1u | 2541 | 2435 | 1851 | Hg | 584 | |||
51 | T1u | 1065 | 1020 | 436 | Hg | 584 | |||
52 | T1u | 703 | 674 | Hu | |||||
53 | T2u | 2514 | 2409 | Hu | |||||
54 | T2u | 756 | 724 | Hu |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.