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' | 3247 | 2937 | ||||||
2 | A' | 3220 | 2912 | ||||||
3 | A' | 3195 | 2889 | ||||||
4 | A' | 3177 | 2873 | ||||||
5 | A' | 1664 | 1505 | ||||||
6 | A' | 1644 | 1487 | ||||||
7 | A' | 1626 | 1471 | ||||||
8 | A' | 1585 | 1434 | ||||||
9 | A' | 1553 | 1405 | ||||||
10 | A' | 1461 | 1321 | -141 | A" | 1462 | |||
11 | A' | 1230 | 1113 | ||||||
12 | A' | 1165 | 1054 | ||||||
13 | A' | 1102 | 997 | -394 | A' | 1391 | |||
14 | A' | 964 | 872 | ||||||
15 | A' | 482 | 436 | -865 | A" | 1301 | |||
16 | A' | 291 | 263 | -990 | A" | 1253 | |||
17 | A" | 3270 | 2957 | ||||||
18 | A" | 3235 | 2926 | 1816 | A' | 1110 | |||
19 | A" | 3214 | 2906 | 1875 | A' | 1031 | |||
20 | A" | 1634 | 1478 | 427 | A' | 1051 | |||
21 | A" | 1440 | 1303 | 419 | A' | 884 | |||
22 | A" | 1392 | 1259 | 369 | A" | 890 | |||
23 | A" | 1307 | 1182 | ||||||
24 | A" | 967 | 874 | 424 | A' | 450 | |||
25 | A" | 819 | 741 | 471 | A' | 270 | |||
26 | A" | 248 | 224 | 14 | A" | 210 | |||
27 | A" | 140 | 127 | -2 | 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.