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 | 2804 | 2547 | -81 | A1 | 2628 | |||
2 | A1 | 2771 | 2518 | -92 | A1 | 2610 | |||
3 | A1 | 2056 | 1868 | 24 | A1 | 1844 | |||
4 | A1 | 1260 | 1145 | 19 | A1 | 1126 | |||
5 | A1 | 1074 | 976 | -9 | A1 | 985 | |||
6 | A1 | 849 | 771 | -28 | A1 | 799 | |||
7 | A1 | 748 | 679 | -23 | A1 | 702 | |||
8 | A2 | 1493 | 1356 | ||||||
9 | A2 | 853 | 775 | ||||||
10 | B1 | 1991 | 1809 | ||||||
11 | B1 | 1125 | 1022 | ||||||
12 | B1 | 768 | 697 | -44 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 640 | 581 | 341 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2783 | 2529 | -81 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1791 | 1627 | ||||||
16 | B2 | 869 | 789 | -247 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 730 | 663 | -122 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 483 | 439 | -161 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2791 | 2536 | -74 | E | 2610 | |||
20 | E | 2001 | 1818 | 18 | E | 1800 | |||
21 | E | 1635 | 1486 | -148 | E | 1634 | |||
22 | E | 1167 | 1061 | -348 | E | 1409 | |||
23 | E | 1007 | 915 | -121 | E | 1036 | |||
24 | E | 970 | 881 | -11 | E | 892 | |||
25 | E | 816 | 741 | 31 | E | 710 | |||
26 | E | 667 | 606 | -12 | E | 618 | |||
27 | E | 580 | 527 |
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.