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' | 3524 | 3341 | 96 | A' | 3245 | |||
2 | A' | 3195 | 3028 | 8 | A' | 3020 | |||
3 | A' | 3108 | 2947 | 7 | A' | 2940 | |||
4 | A' | 1691 | 1603 | 27 | A' | 1576 | |||
5 | A' | 1565 | 1484 | 65 | A' | 1419 | |||
6 | A' | 1477 | 1401 | 68 | A' | 1333 | |||
7 | A' | 1209 | 1146 | 1 | A' | 1145 | |||
8 | A' | 1066 | 1010 | 21 | A' | 989 | |||
9 | A' | 935 | 887 | 6 | A' | 881 | |||
10 | A' | 775 | 735 | -43 | A' | 778 | |||
11 | A' | 534 | 506 | -183 | A' | 689 | |||
12 | A' | 494 | 469 | -64 | A' | 533 | |||
13 | A' | 433 | 411 | -82 | A' | 493 | |||
14 | A' | 317 | 301 | -17 | A' | 318 | |||
15 | A" | 3657 | 3466 | 146 | A" | 3320 | |||
16 | A" | 3206 | 3040 | 20 | A" | 3020 | |||
17 | A" | 1566 | 1485 | ||||||
18 | A" | 1456 | 1381 | 66 | A" | 1315 | |||
19 | A" | 1102 | 1044 | -122 | A" | 1166 | |||
20 | A" | 1039 | 985 | 25 | A" | 960 | |||
21 | A" | 434 | 411 | -18 | A" | 429 | |||
22 | A" | 345 | 327 | ||||||
23 | A" | 259 | 246 | ||||||
24 | A" | 161 | 153 |
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.