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' | 3450 | 3078 | 70 | A' | 3008 | |||
2 | A' | 3260 | 2909 | -32 | A' | 2941 | |||
3 | A' | 1664 | 1485 | -193 | A' | 1678 | |||
4 | A' | 1640 | 1464 | -4 | A' | 1468 | |||
5 | A' | 1542 | 1376 | -54 | A' | 1430 | |||
6 | A' | 1268 | 1131 | -156 | A' | 1287 | |||
7 | A' | 1200 | 1071 | -105 | A' | 1176 | |||
8 | A' | 1100 | 982 | -35 | A' | 1017 | |||
9 | A' | 853 | 761 | -93 | A' | 854 | |||
10 | A' | 569 | 508 | -149 | A' | 657 | |||
11 | A' | 476 | 424 | -154 | A' | 578 | |||
12 | A' | 301 | 269 | -71 | A' | 340 | |||
13 | A" | 3418 | 3051 | 43 | A" | 3008 | |||
14 | A" | 1613 | 1440 | -15 | A" | 1455 | |||
15 | A" | 1166 | 1041 | -95 | A" | 1136 | |||
16 | A" | 542 | 483 | -275 | A" | 758 | |||
17 | A" | 150 | 134 | A" | |||||
18 | A" | 117 | 104 | 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.