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' | 3132 | 3023 | ||||||
2 | A' | 3081 | 2974 | ||||||
3 | A' | 3060 | 2954 | ||||||
4 | A' | 3020 | 2916 | ||||||
5 | A' | 1552 | 1498 | ||||||
6 | A' | 1545 | 1492 | ||||||
7 | A' | 1537 | 1484 | ||||||
8 | A' | 1464 | 1414 | ||||||
9 | A' | 1439 | 1389 | ||||||
10 | A' | 1369 | 1321 | -141 | A" | 1462 | |||
11 | A' | 1159 | 1118 | ||||||
12 | A' | 1048 | 1011 | ||||||
13 | A' | 956 | 922 | -469 | A' | 1391 | |||
14 | A' | 894 | 863 | ||||||
15 | A' | 426 | 411 | -890 | A" | 1301 | |||
16 | A' | 258 | 249 | -1004 | A" | 1253 | |||
17 | A" | 3164 | 3054 | ||||||
18 | A" | 3127 | 3019 | 1909 | A' | 1110 | |||
19 | A" | 3108 | 3000 | 1969 | A' | 1031 | |||
20 | A" | 1544 | 1491 | 440 | A' | 1051 | |||
21 | A" | 1333 | 1287 | 403 | A' | 884 | |||
22 | A" | 1280 | 1236 | 346 | A" | 890 | |||
23 | A" | 1177 | 1136 | ||||||
24 | A" | 924 | 892 | 442 | A' | 450 | |||
25 | A" | 797 | 770 | 500 | A' | 270 | |||
26 | A" | 228 | 220 | 10 | A" | 210 | |||
27 | A" | 121 | 117 | -12 | A" | 129 |
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.