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 | 2824 | 2824 | 196 | A1 | 2628 | |||
2 | A1 | 2790 | 2790 | 180 | A1 | 2610 | |||
3 | A1 | 2079 | 2079 | 235 | A1 | 1844 | |||
4 | A1 | 1280 | 1280 | 154 | A1 | 1126 | |||
5 | A1 | 1079 | 1079 | 94 | A1 | 985 | |||
6 | A1 | 852 | 852 | 53 | A1 | 799 | |||
7 | A1 | 749 | 749 | 47 | A1 | 702 | |||
8 | A2 | 1479 | 1479 | ||||||
9 | A2 | 840 | 840 | ||||||
10 | B1 | 2018 | 2018 | ||||||
11 | B1 | 1126 | 1126 | ||||||
12 | B1 | 772 | 772 | 31 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 641 | 641 | 401 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2803 | 2803 | 193 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1791 | 1791 | ||||||
16 | B2 | 860 | 860 | -176 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 733 | 733 | -52 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 485 | 485 | -115 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2812 | 2812 | 202 | E | 2610 | |||
20 | E | 2025 | 2025 | 225 | E | 1800 | |||
21 | E | 1633 | 1633 | -1 | E | 1634 | |||
22 | E | 1180 | 1180 | -229 | E | 1409 | |||
23 | E | 1007 | 1007 | -29 | E | 1036 | |||
24 | E | 964 | 964 | 72 | E | 892 | |||
25 | E | 820 | 820 | 110 | E | 710 | |||
26 | E | 663 | 663 | 45 | E | 618 | |||
27 | E | 573 | 573 |
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.