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 | 3203 | 3051 | ||||||
2 | A1 | 3037 | 2893 | ||||||
3 | A1 | 1419 | 1351 | ||||||
4 | A1 | 1320 | 1257 | -58 | A1 | 1315 | |||
5 | A1 | 1054 | 1004 | -40 | A1 | 1044 | |||
6 | A1 | 696 | 663 | -15 | A1 | 678 | |||
7 | A1 | 285 | 272 | -12 | A1 | 284 | |||
8 | A2 | 3136 | 2988 | ||||||
9 | A2 | 1397 | 1331 | ||||||
10 | A2 | 864 | 823 | ||||||
11 | A2 | 33i | 32i | ||||||
12 | B1 | 3138 | 2989 | ||||||
13 | B1 | 1426 | 1358 | ||||||
14 | B1 | 812 | 774 | ||||||
15 | B1 | 123 | 118 | -54 | B1 | 172 | |||
16 | B2 | 3201 | 3049 | ||||||
17 | B2 | 3029 | 2886 | ||||||
18 | B2 | 1388 | 1322 | ||||||
19 | B2 | 1298 | 1237 | ||||||
20 | B2 | 913 | 870 | ||||||
21 | B2 | 733 | 699 |
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.