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 | 3091 | 3057 | ||||||
2 | A1 | 2948 | 2915 | ||||||
3 | A1 | 1385 | 1370 | ||||||
4 | A1 | 1276 | 1262 | -53 | A1 | 1315 | |||
5 | A1 | 1022 | 1011 | -33 | A1 | 1044 | |||
6 | A1 | 678 | 670 | -8 | A1 | 678 | |||
7 | A1 | 276 | 273 | -11 | A1 | 284 | |||
8 | A2 | 3012 | 2979 | ||||||
9 | A2 | 1344 | 1329 | ||||||
10 | A2 | 835 | 826 | ||||||
11 | A2 | 55 | 54 | ||||||
12 | B1 | 3014 | 2981 | ||||||
13 | B1 | 1378 | 1362 | ||||||
14 | B1 | 786 | 777 | ||||||
15 | B1 | 113 | 112 | -60 | B1 | 172 | |||
16 | B2 | 3090 | 3056 | ||||||
17 | B2 | 2937 | 2904 | ||||||
18 | B2 | 1352 | 1337 | ||||||
19 | B2 | 1256 | 1242 | ||||||
20 | B2 | 880 | 871 | ||||||
21 | B2 | 713 | 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.