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' | 3161 | 2981 | -20 | A' | 3001 | |||
2 | A' | 3154 | 2974 | 39 | A' | 2935 | |||
3 | A' | 1926 | 1816 | -66 | A' | 1882 | |||
4 | A' | 1585 | 1494 | 19 | A' | 1475 | |||
5 | A' | 1518 | 1431 | 4 | A' | 1427 | |||
6 | A' | 1379 | 1301 | -18 | A' | 1319 | |||
7 | A' | 1266 | 1193 | -6 | A' | 1199 | |||
8 | A' | 1136 | 1071 | -22 | A' | 1093 | |||
9 | A' | 1050 | 990 | -15 | A' | 1005 | |||
10 | A' | 970 | 915 | -9 | A' | 924 | |||
11 | A' | 918 | 866 | -25 | A' | 891 | |||
12 | A' | 751 | 708 | -38 | A' | 746 | |||
13 | A' | 497 | 468 | -45 | A' | 513 | |||
14 | A" | 3234 | 3049 | 21 | A" | 3028 | |||
15 | A" | 3220 | 3037 | 37 | A" | 3000 | |||
16 | A" | 1237 | 1166 | -18 | A" | 1184 | |||
17 | A" | 1182 | 1115 | -24 | A" | 1139 | |||
18 | A" | 1087 | 1025 | -21 | A" | 1046 | |||
19 | A" | 829 | 782 | -8 | A" | 790 | |||
20 | A" | 518 | 489 | -1 | A" | 490 | |||
21 | A" | 172 | 162 | 49 | A" | 113 |
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.