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' | 3380 | 3227 | -18 | A' | 3245 | |||
2 | A' | 3253 | 3105 | 85 | A' | 3020 | |||
3 | A' | 3138 | 2995 | 55 | A' | 2940 | |||
4 | A' | 1658 | 1583 | 7 | A' | 1576 | |||
5 | A' | 1538 | 1468 | 49 | A' | 1419 | |||
6 | A' | 1437 | 1372 | 39 | A' | 1333 | |||
7 | A' | 1067 | 1019 | -126 | A' | 1145 | |||
8 | A' | 997 | 951 | -38 | A' | 989 | |||
9 | A' | 918 | 876 | -5 | A' | 881 | |||
10 | A' | 661 | 631 | -147 | A' | 778 | |||
11 | A' | 594 | 567 | -122 | A' | 689 | |||
12 | A' | 438 | 419 | -114 | A' | 533 | |||
13 | A' | 370 | 353 | -140 | A' | 493 | |||
14 | A' | 260 | 248 | -70 | A' | 318 | |||
15 | A" | 3512 | 3352 | 32 | A" | 3320 | |||
16 | A" | 3257 | 3109 | 89 | A" | 3020 | |||
17 | A" | 1548 | 1478 | ||||||
18 | A" | 1245 | 1188 | -127 | A" | 1315 | |||
19 | A" | 1064 | 1015 | -151 | A" | 1166 | |||
20 | A" | 1014 | 968 | 8 | A" | 960 | |||
21 | A" | 320 | 305 | -124 | A" | 429 | |||
22 | A" | 254 | 242 | ||||||
23 | A" | 178 | 170 | ||||||
24 | A" | 145 | 138 |
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.