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' | 3064 | 3029 | ||||||
2 | A' | 2987 | 2953 | ||||||
3 | A' | 2977 | 2943 | ||||||
4 | A' | 2968 | 2934 | ||||||
5 | A' | 1468 | 1452 | ||||||
6 | A' | 1459 | 1442 | ||||||
7 | A' | 1449 | 1433 | ||||||
8 | A' | 1372 | 1357 | ||||||
9 | A' | 1367 | 1351 | ||||||
10 | A' | 1283 | 1268 | -194 | A" | 1462 | |||
11 | A' | 1106 | 1093 | ||||||
12 | A' | 1027 | 1016 | ||||||
13 | A' | 995 | 984 | -407 | A' | 1391 | |||
14 | A' | 878 | 868 | ||||||
15 | A' | 435 | 430 | -871 | A" | 1301 | |||
16 | A' | 258 | 255 | -998 | A" | 1253 | |||
17 | A" | 3054 | 3019 | ||||||
18 | A" | 3034 | 2999 | 1889 | A' | 1110 | |||
19 | A" | 3012 | 2978 | 1947 | A' | 1031 | |||
20 | A" | 1458 | 1441 | 390 | A' | 1051 | |||
21 | A" | 1273 | 1258 | 374 | A' | 884 | |||
22 | A" | 1223 | 1209 | 319 | A" | 890 | |||
23 | A" | 1145 | 1132 | ||||||
24 | A" | 869 | 859 | 409 | A' | 450 | |||
25 | A" | 745 | 737 | 467 | A' | 270 | |||
26 | A" | 225 | 223 | 13 | A" | 210 | |||
27 | A" | 123 | 121 | -8 | A" | 129 |
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.