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' | 3024 | 3018 | 34 | A' | 2984 | |||
2 | A' | 2993 | 2988 | 22 | A' | 2966 | |||
3 | A' | 1444 | 1441 | -26 | A' | 1467 | |||
4 | A' | 1425 | 1422 | -14 | A' | 1436 | |||
5 | A' | 1333 | 1330 | -67 | A' | 1397 | |||
6 | A' | 1208 | 1206 | -100 | A' | 1306 | |||
7 | A' | 1034 | 1032 | -58 | A' | 1090 | |||
8 | A' | 940 | 938 | -114 | A' | 1052 | |||
9 | A' | 702 | 701 | -78 | A' | 779 | |||
10 | A' | 359 | 358 | -25 | A' | 383 | |||
11 | A' | 232 | 232 | -13 | A' | 245 | |||
12 | A" | 3095 | 3089 | 64 | A" | 3025 | |||
13 | A" | 3052 | 3046 | 36 | A" | 3010 | |||
14 | A" | 1238 | 1236 | -22 | A" | 1258 | |||
15 | A" | 1150 | 1148 | -52 | A" | 1200 | |||
16 | A" | 1005 | 1003 | 39 | A" | 964 | |||
17 | A" | 766 | 765 | -82 | A" | 847 | |||
18 | A" | 114 | 114 | -24 | A" | 138 |
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.