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 | 2705 | 2685 | 57 | A1 | 2628 | |||
2 | A1 | 2688 | 2668 | 58 | A1 | 2610 | |||
3 | A1 | 1912 | 1897 | 53 | A1 | 1844 | |||
4 | A1 | 1177 | 1168 | 42 | A1 | 1126 | |||
5 | A1 | 994 | 986 | 1 | A1 | 985 | |||
6 | A1 | 783 | 777 | -22 | A1 | 799 | |||
7 | A1 | 699 | 694 | -8 | A1 | 702 | |||
8 | A2 | 1322 | 1312 | ||||||
9 | A2 | 795 | 789 | ||||||
10 | B1 | 1871 | 1857 | ||||||
11 | B1 | 1028 | 1020 | ||||||
12 | B1 | 733 | 728 | -13 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 628 | 623 | 383 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2685 | 2664 | 54 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1613 | 1601 | ||||||
16 | B2 | 783 | 777 | -259 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 692 | 687 | -98 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 438 | 434 | -166 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2694 | 2673 | 63 | E | 2610 | |||
20 | E | 1871 | 1857 | 57 | E | 1800 | |||
21 | E | 1474 | 1463 | -171 | E | 1634 | |||
22 | E | 1085 | 1077 | -332 | E | 1409 | |||
23 | E | 921 | 914 | -122 | E | 1036 | |||
24 | E | 900 | 893 | 1 | E | 892 | |||
25 | E | 775 | 769 | 59 | E | 710 | |||
26 | E | 595 | 591 | -27 | E | 618 | |||
27 | E | 553 | 549 |
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.