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' | 3212 | 3212 | ||||||
2 | A' | 3136 | 3136 | ||||||
3 | A' | 3123 | 3123 | ||||||
4 | A' | 3109 | 3109 | ||||||
5 | A' | 1572 | 1572 | ||||||
6 | A' | 1558 | 1558 | ||||||
7 | A' | 1543 | 1543 | ||||||
8 | A' | 1488 | 1488 | ||||||
9 | A' | 1458 | 1458 | ||||||
10 | A' | 1372 | 1372 | -90 | A" | 1462 | |||
11 | A' | 1176 | 1176 | ||||||
12 | A' | 1150 | 1150 | ||||||
13 | A' | 1084 | 1084 | -307 | A' | 1391 | |||
14 | A' | 930 | 930 | ||||||
15 | A' | 463 | 463 | -838 | A" | 1301 | |||
16 | A' | 272 | 272 | -981 | A" | 1253 | |||
17 | A" | 3206 | 3206 | ||||||
18 | A" | 3184 | 3184 | 2074 | A' | 1110 | |||
19 | A" | 3155 | 3155 | 2124 | A' | 1031 | |||
20 | A" | 1553 | 1553 | 502 | A' | 1051 | |||
21 | A" | 1367 | 1367 | 483 | A' | 884 | |||
22 | A" | 1319 | 1319 | 429 | A" | 890 | |||
23 | A" | 1234 | 1234 | ||||||
24 | A" | 920 | 920 | 470 | A' | 450 | |||
25 | A" | 781 | 781 | 511 | A' | 270 | |||
26 | A" | 241 | 241 | 31 | A" | 210 | |||
27 | A" | 142 | 142 | 13 | 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.