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 | 3111 | 2947 | 38 | A1 | 2909 | |||
2 | A1 | 1503 | 1424 | 43 | A1 | 1381 | |||
3 | A1 | 744 | 705 | -28 | A1 | 733 | |||
4 | A2 | 356 | 337 | 139 | A2 | 198 | |||
5 | E | 3179 | 3011 | 56 | E | 2955 | |||
6 | E | 1574 | 1491 | 40 | E | 1451 | |||
7 | E | 1153 | 1092 | 93 | E | 999 | |||
8 | E | 361 | 342 | 7 | E | 335 | |||
9 | T1 | 3178 | 3010 | 35 | T1 | 2975 | |||
10 | T1 | 1567 | 1484 | 23 | T1 | 1461 | |||
11 | T1 | 1039 | 984 | 52 | T1 | 932 | |||
12 | T1 | 404 | 383 | 180 | T1 | 203 | |||
13 | T2 | 3183 | 3015 | 56 | T2 | 2959 | |||
14 | T2 | 3105 | 2942 | 66 | T2 | 2876 | |||
15 | T2 | 1601 | 1516 | 41 | T2 | 1475 | |||
16 | T2 | 1470 | 1392 | 20 | T2 | 1372 | |||
17 | T2 | 1329 | 1259 | 3 | T2 | 1256 | |||
18 | T2 | 980 | 928 | 3 | T2 | 925 | |||
19 | T2 | 444 | 420 | 2 | T2 | 418 |
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.