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' | 3403 | 3245 | -0 | A' | 3245 | |||
2 | A' | 3095 | 2951 | -69 | A' | 3020 | |||
3 | A' | 3006 | 2866 | -74 | A' | 2940 | |||
4 | A' | 1577 | 1504 | -72 | A' | 1576 | |||
5 | A' | 1478 | 1410 | -9 | A' | 1419 | |||
6 | A' | 1381 | 1317 | -16 | A' | 1333 | |||
7 | A' | 1131 | 1078 | -67 | A' | 1145 | |||
8 | A' | 994 | 948 | -41 | A' | 989 | |||
9 | A' | 875 | 834 | -47 | A' | 881 | |||
10 | A' | 712 | 679 | -99 | A' | 778 | |||
11 | A' | 483 | 460 | -229 | A' | 689 | |||
12 | A' | 452 | 431 | -102 | A' | 533 | |||
13 | A' | 367 | 350 | -143 | A' | 493 | |||
14 | A' | 286 | 273 | -45 | A' | 318 | |||
15 | A" | 3537 | 3373 | 53 | A" | 3320 | |||
16 | A" | 3106 | 2961 | -59 | A" | 3020 | |||
17 | A" | 1481 | 1412 | ||||||
18 | A" | 1372 | 1308 | -7 | A" | 1315 | |||
19 | A" | 1021 | 973 | -193 | A" | 1166 | |||
20 | A" | 965 | 921 | -39 | A" | 960 | |||
21 | A" | 404 | 385 | -44 | A" | 429 | |||
22 | A" | 317 | 302 | ||||||
23 | A" | 242 | 231 | ||||||
24 | A" | 149 | 142 |
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.