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' | 3114 | 2998 | ||||||
2 | A' | 3049 | 2936 | ||||||
3 | A' | 3042 | 2929 | ||||||
4 | A' | 3035 | 2922 | ||||||
5 | A' | 1521 | 1464 | ||||||
6 | A' | 1511 | 1455 | ||||||
7 | A' | 1500 | 1444 | ||||||
8 | A' | 1426 | 1373 | ||||||
9 | A' | 1420 | 1367 | ||||||
10 | A' | 1334 | 1284 | -178 | A" | 1462 | |||
11 | A' | 1136 | 1093 | ||||||
12 | A' | 1046 | 1007 | ||||||
13 | A' | 1018 | 980 | -411 | A' | 1391 | |||
14 | A' | 900 | 866 | ||||||
15 | A' | 445 | 428 | -873 | A" | 1301 | |||
16 | A' | 268 | 258 | -995 | A" | 1253 | |||
17 | A" | 3111 | 2995 | ||||||
18 | A" | 3094 | 2979 | 1869 | A' | 1110 | |||
19 | A" | 3075 | 2961 | 1930 | A' | 1031 | |||
20 | A" | 1507 | 1451 | 400 | A' | 1051 | |||
21 | A" | 1316 | 1267 | 383 | A' | 884 | |||
22 | A" | 1267 | 1219 | 329 | A" | 890 | |||
23 | A" | 1188 | 1144 | ||||||
24 | A" | 897 | 864 | 414 | A' | 450 | |||
25 | A" | 767 | 739 | 469 | A' | 270 | |||
26 | A" | 230 | 222 | 12 | A" | 210 | |||
27 | A" | 126 | 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.