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' | 3600 | 3600 | 484 | A' | 3116 | |||
2 | A' | 3599 | 3599 | 497 | A' | 3102 | |||
3 | A' | 3488 | 3488 | 438 | A' | 3050 | |||
4 | A' | 3441 | 3441 | 411 | A' | 3030 | |||
5 | A' | 3438 | 3438 | 421 | A' | 3017 | |||
6 | A' | 1821 | 1821 | 186 | A' | 1635 | |||
7 | A' | 1766 | 1766 | 179 | A' | 1587 | |||
8 | A' | 1568 | 1568 | 158 | A' | 1410 | |||
9 | A' | 1519 | 1519 | 149 | A' | 1370 | |||
10 | A' | 1405 | 1405 | 115 | A' | 1290 | |||
11 | A' | 1338 | 1338 | 118 | A' | 1220 | |||
12 | A' | 1103 | 1103 | 78 | A' | 1025 | |||
13 | A' | 958 | 958 | 74 | A' | 884 | |||
14 | A' | 683 | 683 | 48 | A' | 635 | |||
15 | A' | 533 | 533 | 18 | A' | 515 | |||
16 | A' | 377 | 377 | -11 | A' | 388 | |||
17 | A' | 235 | 235 | -25 | A' | 260 | |||
18 | A" | 1101 | 1101 | 124 | A" | 977 | |||
19 | A" | 1001 | 1001 | 70 | A" | 931 | |||
20 | A" | 953 | 953 | 27 | A" | 926 | |||
21 | A" | 810 | 810 | 74 | A" | 736 | |||
22 | A" | 706 | 706 | A" | |||||
23 | A" | 408 | 408 | 1 | A" | 407 | |||
24 | A" | 127 | 127 | -17 | A" | 144 |
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.