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 | 2661 | 2643 | 15 | A1 | 2628 | |||
2 | A1 | 2648 | 2630 | 20 | A1 | 2610 | |||
3 | A1 | 1972 | 1958 | 114 | A1 | 1844 | |||
4 | A1 | 1110 | 1102 | -24 | A1 | 1126 | |||
5 | A1 | 977 | 970 | -15 | A1 | 985 | |||
6 | A1 | 794 | 788 | -11 | A1 | 799 | |||
7 | A1 | 695 | 690 | -12 | A1 | 702 | |||
8 | A2 | 1442 | 1432 | ||||||
9 | A2 | 846 | 840 | ||||||
10 | B1 | 1933 | 1920 | ||||||
11 | B1 | 982 | 975 | ||||||
12 | B1 | 764 | 759 | 18 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 607 | 603 | 363 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2636 | 2618 | 8 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1654 | 1642 | ||||||
16 | B2 | 783 | 777 | -259 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 710 | 705 | -80 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 478 | 475 | -125 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2645 | 2627 | 17 | E | 2610 | |||
20 | E | 1933 | 1919 | 119 | E | 1800 | |||
21 | E | 1530 | 1519 | -115 | E | 1634 | |||
22 | E | 1029 | 1022 | -387 | E | 1409 | |||
23 | E | 919 | 912 | -124 | E | 1036 | |||
24 | E | 885 | 879 | -13 | E | 892 | |||
25 | E | 787 | 781 | 71 | E | 710 | |||
26 | E | 625 | 621 | 3 | E | 618 | |||
27 | E | 585 | 581 |
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.