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' | 3170 | 2984 | -17 | A' | 3001 | |||
2 | A' | 3158 | 2973 | 38 | A' | 2935 | |||
3 | A' | 1958 | 1843 | -39 | A' | 1882 | |||
4 | A' | 1584 | 1491 | 16 | A' | 1475 | |||
5 | A' | 1519 | 1430 | 3 | A' | 1427 | |||
6 | A' | 1390 | 1308 | -11 | A' | 1319 | |||
7 | A' | 1274 | 1199 | 0 | A' | 1199 | |||
8 | A' | 1152 | 1084 | -9 | A' | 1093 | |||
9 | A' | 1043 | 982 | -23 | A' | 1005 | |||
10 | A' | 981 | 923 | -1 | A' | 924 | |||
11 | A' | 920 | 866 | -25 | A' | 891 | |||
12 | A' | 762 | 717 | -29 | A' | 746 | |||
13 | A' | 498 | 469 | -44 | A' | 513 | |||
14 | A" | 3237 | 3047 | 19 | A" | 3028 | |||
15 | A" | 3220 | 3031 | 31 | A" | 3000 | |||
16 | A" | 1236 | 1164 | -20 | A" | 1184 | |||
17 | A" | 1184 | 1114 | -25 | A" | 1139 | |||
18 | A" | 1089 | 1025 | -21 | A" | 1046 | |||
19 | A" | 822 | 774 | -16 | A" | 790 | |||
20 | A" | 520 | 489 | -1 | A" | 490 | |||
21 | A" | 174 | 164 | 51 | 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.