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' | 3154 | 3154 | ||||||
2 | A' | 3086 | 3086 | ||||||
3 | A' | 3081 | 3081 | ||||||
4 | A' | 3063 | 3063 | ||||||
5 | A' | 1518 | 1518 | ||||||
6 | A' | 1507 | 1507 | ||||||
7 | A' | 1491 | 1491 | ||||||
8 | A' | 1439 | 1439 | ||||||
9 | A' | 1413 | 1413 | ||||||
10 | A' | 1333 | 1333 | -129 | A" | 1462 | |||
11 | A' | 1147 | 1147 | ||||||
12 | A' | 1090 | 1090 | ||||||
13 | A' | 1055 | 1055 | -336 | A' | 1391 | |||
14 | A' | 906 | 906 | ||||||
15 | A' | 451 | 451 | -850 | A" | 1301 | |||
16 | A' | 269 | 269 | -984 | A" | 1253 | |||
17 | A" | 3152 | 3152 | ||||||
18 | A" | 3135 | 3135 | 2025 | A' | 1110 | |||
19 | A" | 3120 | 3120 | 2089 | A' | 1031 | |||
20 | A" | 1498 | 1498 | 447 | A' | 1051 | |||
21 | A" | 1319 | 1319 | 435 | A' | 884 | |||
22 | A" | 1273 | 1273 | 383 | A" | 890 | |||
23 | A" | 1194 | 1194 | ||||||
24 | A" | 893 | 893 | 443 | A' | 450 | |||
25 | A" | 762 | 762 | 492 | A' | 270 | |||
26 | A" | 228 | 228 | 18 | A" | 210 | |||
27 | A" | 127 | 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.