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' | 3395 | 3102 | 57 | A' | 3045 | |||
2 | A' | 3196 | 2920 | -49 | A' | 2969 | |||
3 | A' | 3146 | 2875 | -68 | A' | 2943 | |||
4 | A' | 1816 | 1659 | -95 | A' | 1754 | |||
5 | A' | 1606 | 1467 | 13 | A' | 1454 | |||
6 | A' | 1507 | 1377 | -68 | A' | 1445 | |||
7 | A' | 1386 | 1267 | -104 | A' | 1371 | |||
8 | A' | 1178 | 1076 | -131 | A' | 1207 | |||
9 | A' | 1158 | 1058 | -108 | A' | 1166 | |||
10 | A' | 951 | 868 | -57 | A' | 925 | |||
11 | A' | 705 | 644 | -123 | A' | 767 | |||
12 | A' | 284 | 259 | -59 | A' | 318 | |||
13 | A" | 3350 | 3060 | 48 | A" | 3012 | |||
14 | A" | 1588 | 1451 | 8 | A" | 1443 | |||
15 | A" | 1140 | 1041 | -127 | A" | 1168 | |||
16 | A" | 896 | 819 | -213 | A" | 1032 | |||
17 | A" | 337 | 308 | -24 | A" | 332 | |||
18 | A" | 62 | 57 | -73 | A" | 130 |
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.