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 | A1 | 2778 | 2626 | -2 | A1 | 2628 | |||
2 | A1 | 2763 | 2613 | 3 | A1 | 2610 | |||
3 | A1 | 2030 | 1919 | 75 | A1 | 1844 | |||
4 | A1 | 1202 | 1136 | 10 | A1 | 1126 | |||
5 | A1 | 1036 | 980 | -5 | A1 | 985 | |||
6 | A1 | 834 | 788 | -11 | A1 | 799 | |||
7 | A1 | 733 | 693 | -9 | A1 | 702 | |||
8 | A2 | 1494 | 1413 | ||||||
9 | A2 | 868 | 821 | ||||||
10 | B1 | 1980 | 1872 | ||||||
11 | B1 | 1061 | 1003 | ||||||
12 | B1 | 778 | 735 | -6 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 621 | 587 | 347 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2752 | 2602 | -8 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1734 | 1640 | ||||||
16 | B2 | 824 | 779 | -257 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 723 | 684 | -101 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 487 | 461 | -139 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2760 | 2610 | -0 | E | 2610 | |||
20 | E | 1985 | 1876 | 76 | E | 1800 | |||
21 | E | 1594 | 1507 | -127 | E | 1634 | |||
22 | E | 1110 | 1049 | -360 | E | 1409 | |||
23 | E | 963 | 911 | -125 | E | 1036 | |||
24 | E | 924 | 873 | -19 | E | 892 | |||
25 | E | 811 | 767 | 57 | E | 710 | |||
26 | E | 652 | 616 | -2 | E | 618 | |||
27 | E | 588 | 556 |
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.