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' | 3128 | 2979 | -22 | A' | 3001 | |||
2 | A' | 3120 | 2971 | 36 | A' | 2935 | |||
3 | A' | 1955 | 1862 | -20 | A' | 1882 | |||
4 | A' | 1575 | 1500 | 25 | A' | 1475 | |||
5 | A' | 1512 | 1440 | 13 | A' | 1427 | |||
6 | A' | 1381 | 1315 | -4 | A' | 1319 | |||
7 | A' | 1268 | 1208 | 9 | A' | 1199 | |||
8 | A' | 1153 | 1098 | 5 | A' | 1093 | |||
9 | A' | 1043 | 993 | -12 | A' | 1005 | |||
10 | A' | 979 | 933 | 9 | A' | 924 | |||
11 | A' | 921 | 877 | -14 | A' | 891 | |||
12 | A' | 762 | 726 | -20 | A' | 746 | |||
13 | A' | 499 | 475 | -38 | A' | 513 | |||
14 | A" | 3191 | 3039 | 11 | A" | 3028 | |||
15 | A" | 3177 | 3025 | 25 | A" | 3000 | |||
16 | A" | 1230 | 1171 | -13 | A" | 1184 | |||
17 | A" | 1179 | 1122 | -17 | A" | 1139 | |||
18 | A" | 1090 | 1038 | -8 | A" | 1046 | |||
19 | A" | 824 | 784 | -6 | A" | 790 | |||
20 | A" | 522 | 497 | 7 | A" | 490 | |||
21 | A" | 177 | 168 | 55 | 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.