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' | 3134 | 3134 | ||||||
2 | A' | 3074 | 3074 | ||||||
3 | A' | 3064 | 3064 | ||||||
4 | A' | 3048 | 3048 | ||||||
5 | A' | 1590 | 1590 | ||||||
6 | A' | 1573 | 1573 | ||||||
7 | A' | 1564 | 1564 | ||||||
8 | A' | 1490 | 1490 | ||||||
9 | A' | 1468 | 1468 | ||||||
10 | A' | 1386 | 1386 | -76 | A" | 1462 | |||
11 | A' | 1174 | 1174 | ||||||
12 | A' | 1076 | 1076 | ||||||
13 | A' | 1030 | 1030 | -361 | A' | 1391 | |||
14 | A' | 921 | 921 | ||||||
15 | A' | 445 | 445 | -856 | A" | 1301 | |||
16 | A' | 270 | 270 | -983 | A" | 1253 | |||
17 | A" | 3136 | 3136 | ||||||
18 | A" | 3116 | 3116 | 2006 | A' | 1110 | |||
19 | A" | 3096 | 3096 | 2065 | A' | 1031 | |||
20 | A" | 1568 | 1568 | 517 | A' | 1051 | |||
21 | A" | 1357 | 1357 | 473 | A' | 884 | |||
22 | A" | 1306 | 1306 | 416 | A" | 890 | |||
23 | A" | 1213 | 1213 | ||||||
24 | A" | 934 | 934 | 484 | A' | 450 | |||
25 | A" | 792 | 792 | 522 | A' | 270 | |||
26 | A" | 235 | 235 | 25 | A" | 210 | |||
27 | A" | 131 | 131 | 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.