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 | 3690 | 3540 | -10 | A | 3550 | |||
2 | A | 3557 | 3413 | -37 | A | 3450 | |||
3 | A | 3190 | 3061 | 94 | A | 2967 | |||
4 | A | 3130 | 3003 | 103 | A | 2900 | |||
5 | A | 3065 | 2940 | 80 | A | 2860 | |||
6 | A | 1777 | 1705 | -28 | A | 1733 | |||
7 | A | 1673 | 1605 | 5 | A | 1600 | |||
8 | A | 1549 | 1486 | 53 | A | 1433 | |||
9 | A | 1524 | 1462 | 29 | A | 1433 | |||
10 | A | 1423 | 1365 | -20 | A | 1385 | |||
11 | A | 1355 | 1300 | -19 | A | 1319 | |||
12 | A | 1144 | 1098 | -36 | A | 1134 | |||
13 | A | 1088 | 1044 | 4 | A | 1040 | |||
14 | A | 1003 | 963 | -2 | A | 965 | |||
15 | A | 826 | 792 | -66 | A | 858 | |||
16 | A | 685 | 658 | 33 | A | 625 | |||
17 | A | 550 | 528 | -20 | A | 548 | |||
18 | A | 543 | 521 | 14 | A | 507 | |||
19 | A | 495 | 475 | 48 | A | 427 | |||
20 | A | 416 | 400 | 141 | A | 259 | |||
21 | A | 81 | 78 | A |
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.