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' | 202 | 201 | -2857 | A' | 3058 | |||
2 | A' | 448 | 444 | -2551 | A' | 2995 | |||
3 | A' | 529 | 524 | -2439 | A' | 2963 | |||
4 | A' | 913 | 906 | -2032 | A' | 2938 | |||
5 | A' | 1077 | 1068 | -1737 | A' | 2805 | |||
6 | A' | 1136 | 1127 | -593 | A' | 1720 | |||
7 | A' | 1232 | 1222 | -427 | A' | 1649 | |||
8 | A' | 1284 | 1273 | -182 | A' | 1455 | |||
9 | A' | 1354 | 1343 | -48 | A' | 1391 | |||
10 | A' | 1363 | 1352 | -23 | A' | 1375 | |||
11 | A' | 1431 | 1419 | 115 | A' | 1304 | |||
12 | A' | 1647 | 1633 | 380 | A' | 1253 | |||
13 | A' | 1706 | 1692 | 545 | A' | 1147 | |||
14 | A' | 2764 | 2742 | 1668 | A' | 1074 | |||
15 | A' | 2954 | 2929 | 1956 | A' | 973 | |||
16 | A' | 3034 | 3009 | 2470 | A' | 539 | |||
17 | A' | 3056 | 3031 | 2567 | A' | 464 | |||
18 | A' | 3086 | 3061 | 2831 | A' | 230 | |||
19 | A" | 123 | 122 | -2858 | A" | 2980 | |||
20 | A" | 195 | 194 | -1261 | A" | 1455 | |||
21 | A" | 294 | 292 | -750 | A" | 1042 | |||
22 | A" | 772 | 765 | -208 | A" | 973 | |||
23 | A" | 969 | 961 | 33 | A" | 928 | |||
24 | A" | 990 | 982 | 202 | A" | 780 | |||
25 | A" | 1025 | 1017 | 722 | A" | 295 | |||
26 | A" | 1423 | 1411 | 1238 | A" | 173 | |||
27 | A" | 3000 | 2975 | 2853 | A" | 122 |
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.