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 | A | 3214 | 3078 | 77 | A | 3001 | 11 | ||
2 | A | 3120 | 2988 | 33 | A | 2955 | |||
3 | A | 3034 | 2906 | 75 | A | 2831 | 2 | ||
4 | A | 1743 | 1669 | -84 | A | 1753 | 3 | ||
5 | A | 1482 | 1420 | 3 | A | 1417 | 4 | ||
6 | A | 1429 | 1369 | -9 | A | 1378 | 5 | ||
7 | A | 1293 | 1239 | -4 | A | 1243 | 6 | ||
8 | A | 1204 | 1153 | -10 | A | 1163 | 12 | ||
9 | A | 1070 | 1025 | -11 | A | 1036 | 7 | ||
10 | A | 1035 | 991 | -29 | A | 1020 | 13 | ||
11 | A | 802 | 768 | -38 | A | 806 | 14 | ||
12 | A | 699 | 670 | -72 | A | 742 | 8 | ||
13 | A | 451 | 432 | -32 | A | 464 | 9 | ||
14 | A | 275 | 264 | -28 | A | 292 | 10 | ||
15 | A | 53 | 50 | 23 | A | 27 | 15 |
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.