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 | 2817 | 2671 | 43 | A1 | 2628 | |||
2 | A1 | 2788 | 2643 | 33 | A1 | 2610 | |||
3 | A1 | 1959 | 1857 | 13 | A1 | 1844 | |||
4 | A1 | 1245 | 1180 | 54 | A1 | 1126 | |||
5 | A1 | 1031 | 977 | -8 | A1 | 985 | |||
6 | A1 | 805 | 763 | -36 | A1 | 799 | |||
7 | A1 | 733 | 695 | -7 | A1 | 702 | |||
8 | A2 | 1432 | 1358 | ||||||
9 | A2 | 801 | 759 | ||||||
10 | B1 | 1905 | 1806 | ||||||
11 | B1 | 1066 | 1011 | ||||||
12 | B1 | 760 | 720 | -21 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 656 | 622 | 382 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2776 | 2632 | 22 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1715 | 1626 | ||||||
16 | B2 | 811 | 769 | -267 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 739 | 701 | -84 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 464 | 440 | -160 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2783 | 2638 | 28 | E | 2610 | |||
20 | E | 1915 | 1815 | 15 | E | 1800 | |||
21 | E | 1559 | 1478 | -156 | E | 1634 | |||
22 | E | 1149 | 1089 | -320 | E | 1409 | |||
23 | E | 951 | 901 | -135 | E | 1036 | |||
24 | E | 925 | 877 | -15 | E | 892 | |||
25 | E | 808 | 766 | 56 | E | 710 | |||
26 | E | 636 | 603 | -15 | E | 618 | |||
27 | E | 574 | 544 |
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.