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 | A1 | 3563 | 3432 | 50 | A1 | 3382 | |||
2 | A1 | 3257 | 3137 | ||||||
3 | A1 | 3244 | 3125 | 196 | A1 | 2929 | |||
4 | A1 | 3226 | 3107 | ||||||
5 | A1 | 1665 | 1604 | -31 | A1 | 1635 | |||
6 | A1 | 1517 | 1461 | -29 | A1 | 1490 | |||
7 | A1 | 1229 | 1184 | ||||||
8 | A1 | 1073 | 1034 | ||||||
9 | A1 | 1034 | 996 | ||||||
10 | A1 | 1011 | 973 | ||||||
11 | A1 | 611 | 589 | ||||||
12 | A2 | 805 | 775 | ||||||
13 | A2 | 745 | 717 | ||||||
14 | A2 | 271 | 261 | ||||||
15 | B1 | 856 | 825 | ||||||
16 | B1 | 813 | 783 | ||||||
17 | B1 | 755 | 728 | ||||||
18 | B1 | 663 | 639 | -96 | B1 | 735 | |||
19 | B1 | 361 | 348 | -319 | B1 | 667 | |||
20 | B1 | 485i | 467i | ||||||
21 | B2 | 3255 | 3135 | 170 | B2 | 2965 | |||
22 | B2 | 3242 | 3123 | ||||||
23 | B2 | 1645 | 1585 | -23 | B2 | 1608 | |||
24 | B2 | 1573 | 1515 | -27 | B2 | 1542 | |||
25 | B2 | 1413 | 1361 | ||||||
26 | B2 | 1347 | 1297 | -33 | B2 | 1330 | |||
27 | B2 | 1278 | 1231 | ||||||
28 | B2 | 1198 | 1154 | ||||||
29 | B2 | 1075 | 1036 | ||||||
30 | B2 | 637 | 613 |
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.