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' | 3573 | 3573 | 551 | A' | 3022 | |||
2 | A' | 3565 | 3565 | 595 | A' | 2970 | |||
3 | A' | 3394 | 3394 | 452 | A' | 2942 | |||
4 | A' | 3388 | 3388 | 448 | A' | 2940 | |||
5 | A' | 3364 | 3364 | 452 | A' | 2912 | |||
6 | A' | 1967 | 1967 | 231 | A' | 1736 | |||
7 | A' | 1701 | 1701 | 216 | A' | 1485 | |||
8 | A' | 1676 | 1676 | 203 | A' | 1473 | |||
9 | A' | 1670 | 1670 | 241 | A' | 1429 | |||
10 | A' | 1588 | 1588 | 189 | A' | 1399 | |||
11 | A' | 1551 | 1551 | 177 | A' | 1374 | |||
12 | A' | 1509 | 1509 | 139 | A' | 1370 | |||
13 | A' | 1373 | 1373 | 111 | A' | 1262 | |||
14 | A' | 1255 | 1255 | 142 | A' | 1113 | |||
15 | A' | 1187 | 1187 | 183 | A' | 1004 | |||
16 | A' | 1083 | 1083 | A' | |||||
17 | A' | 1009 | 1009 | 71 | A' | 938 | |||
18 | A' | 930 | 930 | 83 | A' | 847 | |||
19 | A' | 630 | 630 | -5 | A' | 635 | |||
20 | A' | 411 | 411 | -30 | A' | 441 | |||
21 | A' | 367 | 367 | -11 | A' | 378 | |||
22 | A' | 194 | 194 | 34 | A' | 160 | |||
23 | A" | 3568 | 3568 | 580 | A" | 2988 | |||
24 | A" | 3552 | 3552 | 564 | A" | 2988 | |||
25 | A" | 3464 | 3464 | 479 | A" | 2985 | |||
26 | A" | 1684 | 1684 | 223 | A" | 1461 | |||
27 | A" | 1667 | 1667 | 216 | A" | 1451 | |||
28 | A" | 1376 | 1376 | 109 | A" | 1267 | |||
29 | A" | 1244 | 1244 | 84 | A" | 1160 | |||
30 | A" | 1121 | 1121 | 73 | A" | 1048 | |||
31 | A" | 871 | 871 | 63 | A" | 808 | |||
32 | A" | 563 | 563 | -39 | A" | 602 | |||
33 | A" | 220 | 220 | 11 | A" | 209 | |||
34 | A" | 139 | 139 | 3 | A" | 136 | |||
35 | A" | 67 | 67 | A" | |||||
36 | A" | 51 | 51 | 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.