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 | 2849 | 2849 | 221 | A1 | 2628 | |||
2 | A1 | 2814 | 2814 | 204 | A1 | 2610 | |||
3 | A1 | 2097 | 2097 | 253 | A1 | 1844 | |||
4 | A1 | 1298 | 1298 | 172 | A1 | 1126 | |||
5 | A1 | 1089 | 1089 | 104 | A1 | 985 | |||
6 | A1 | 856 | 856 | 57 | A1 | 799 | |||
7 | A1 | 757 | 757 | 55 | A1 | 702 | |||
8 | A2 | 1499 | 1499 | ||||||
9 | A2 | 848 | 848 | ||||||
10 | B1 | 2030 | 2030 | ||||||
11 | B1 | 1142 | 1142 | ||||||
12 | B1 | 776 | 776 | 35 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 653 | 653 | 413 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2830 | 2830 | 220 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1823 | 1823 | ||||||
16 | B2 | 870 | 870 | -166 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 739 | 739 | -46 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 491 | 491 | -109 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2838 | 2838 | 228 | E | 2610 | |||
20 | E | 2040 | 2040 | 240 | E | 1800 | |||
21 | E | 1661 | 1661 | 27 | E | 1634 | |||
22 | E | 1201 | 1201 | -208 | E | 1409 | |||
23 | E | 1017 | 1017 | -19 | E | 1036 | |||
24 | E | 976 | 976 | 84 | E | 892 | |||
25 | E | 826 | 826 | 116 | E | 710 | |||
26 | E | 671 | 671 | 53 | E | 618 | |||
27 | E | 582 | 582 |
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.