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' | 3548 | 3119 | 114 | A' | 3005 | |||
2 | A' | 3533 | 3105 | 150 | A' | 2955 | |||
3 | A' | 3427 | 3012 | 85 | A' | 2927 | |||
4 | A' | 3362 | 2955 | 77 | A' | 2878 | |||
5 | A' | 1689 | 1485 | 13 | A' | 1472 | |||
6 | A' | 1680 | 1476 | 22 | A' | 1454 | |||
7 | A' | 1583 | 1391 | 1 | A' | 1390 | |||
8 | A' | 1401 | 1231 | -39 | A' | 1270 | |||
9 | A' | 1297 | 1140 | -23 | A' | 1163 | |||
10 | A' | 1176 | 1034 | -31 | A' | 1065 | |||
11 | A' | 990 | 870 | -18 | A' | 888 | |||
12 | A' | 733 | 644 | 11 | A' | 633 | |||
13 | A' | 433 | 381 | -37 | A' | 418 | |||
14 | A' | 336 | 295 | -41 | A' | 336 | |||
15 | A' | 243 | 213 | -40 | A' | 253 | |||
16 | A" | 3547 | 3117 | 120 | A" | 2997 | |||
17 | A" | 3531 | 3103 | 118 | A" | 2985 | |||
18 | A" | 3362 | 2954 | 7 | A" | 2947 | |||
19 | A" | 1679 | 1475 | 3 | A" | 1472 | |||
20 | A" | 1673 | 1471 | 17 | A" | 1454 | |||
21 | A" | 1571 | 1380 | 3 | A" | 1377 | |||
22 | A" | 1479 | 1300 | -34 | A" | 1334 | |||
23 | A" | 1247 | 1096 | -27 | A" | 1123 | |||
24 | A" | 1050 | 923 | -49 | A" | 972 | |||
25 | A" | 1028 | 904 | -32 | A" | 936 | |||
26 | A" | 318 | 279 | -38 | A" | 317 | |||
27 | A" | 223 | 196 | -80 | A" | 276 |
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.