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 | 2754 | 2622 | -6 | A1 | 2628 | |||
2 | A1 | 2740 | 2609 | -1 | A1 | 2610 | |||
3 | A1 | 2051 | 1953 | 109 | A1 | 1844 | |||
4 | A1 | 1238 | 1179 | 53 | A1 | 1126 | |||
5 | A1 | 1058 | 1007 | 22 | A1 | 985 | |||
6 | A1 | 838 | 798 | -1 | A1 | 799 | |||
7 | A1 | 734 | 699 | -3 | A1 | 702 | |||
8 | A2 | 1491 | 1420 | ||||||
9 | A2 | 867 | 826 | ||||||
10 | B1 | 1999 | 1904 | ||||||
11 | B1 | 1067 | 1016 | ||||||
12 | B1 | 786 | 748 | 7 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 639 | 609 | 369 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2732 | 2602 | -8 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1745 | 1662 | ||||||
16 | B2 | 825 | 785 | -251 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 739 | 704 | -81 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 502 | 478 | -122 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2740 | 2609 | -1 | E | 2610 | |||
20 | E | 2005 | 1909 | 109 | E | 1800 | |||
21 | E | 1601 | 1525 | -109 | E | 1634 | |||
22 | E | 1138 | 1084 | -325 | E | 1409 | |||
23 | E | 970 | 923 | -113 | E | 1036 | |||
24 | E | 931 | 887 | -5 | E | 892 | |||
25 | E | 826 | 786 | 76 | E | 710 | |||
26 | E | 651 | 620 | 2 | E | 618 | |||
27 | E | 598 | 570 |
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.