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 | Ag | 2617 | 2327 | ||||||
2 | Ag | 2023 | 1798 | ||||||
3 | Ag | 963 | 856 | ||||||
4 | Ag | 496 | 441 | ||||||
5 | Au | 575 | 511 | ||||||
6 | B1g | 2670 | 2374 | ||||||
7 | B1g | 618 | 549 | ||||||
8 | B1u | 1781 | 1583 | 323 | B1u | 1259 | B1u switched with B2u. Renumbered | ||
9 | B1u | 821 | 730 | 100 | B1u | 630 | B1u switched with B2u. Renumbered | ||
10 | B2g | 1751 | 1556 | ||||||
11 | B2g | 585 | 520 | ||||||
12 | B2u | 2673 | 2376 | 441 | B2u | 1935 | B1u switched with B2u. Renumbered | ||
13 | B2u | 1170 | 1040 | 205 | B2u | 835 | B1u switched with B2u. Renumbered | ||
14 | B2u | 306 | 272 | ||||||
15 | B3g | 1075 | 956 | ||||||
16 | B3u | 2614 | 2324 | 407 | B3u | 1917 | |||
17 | B3u | 1859 | 1652 | 248 | B3u | 1405 | |||
18 | B3u | 904 | 804 | 98 | B3u | 705 |
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.