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 | 3157 | 3051 | ||||||
2 | A1 | 3019 | 2918 | ||||||
3 | A1 | 1442 | 1394 | ||||||
4 | A1 | 1342 | 1297 | -18 | A1 | 1315 | |||
5 | A1 | 1063 | 1027 | -17 | A1 | 1044 | |||
6 | A1 | 665 | 642 | -36 | A1 | 678 | |||
7 | A1 | 278 | 269 | -15 | A1 | 284 | |||
8 | A2 | 3087 | 2984 | ||||||
9 | A2 | 1413 | 1366 | ||||||
10 | A2 | 876 | 847 | ||||||
11 | A2 | 62 | 60 | ||||||
12 | B1 | 3089 | 2986 | ||||||
13 | B1 | 1440 | 1392 | ||||||
14 | B1 | 828 | 800 | ||||||
15 | B1 | 122 | 118 | -54 | B1 | 172 | |||
16 | B2 | 3155 | 3050 | ||||||
17 | B2 | 3010 | 2909 | ||||||
18 | B2 | 1413 | 1366 | ||||||
19 | B2 | 1323 | 1278 | ||||||
20 | B2 | 923 | 892 | ||||||
21 | B2 | 704 | 680 |
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.