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' | 3119 | 3014 | 13 | A' | 3001 | |||
2 | A' | 3100 | 2996 | 61 | A' | 2935 | |||
3 | A' | 1719 | 1661 | -221 | A' | 1882 | |||
4 | A' | 1537 | 1485 | 10 | A' | 1475 | |||
5 | A' | 1501 | 1450 | 23 | A' | 1427 | |||
6 | A' | 1312 | 1268 | -51 | A' | 1319 | |||
7 | A' | 1261 | 1219 | 20 | A' | 1199 | |||
8 | A' | 1012 | 977 | -116 | A' | 1093 | |||
9 | A' | 985 | 951 | -54 | A' | 1005 | |||
10 | A' | 852 | 823 | -101 | A' | 924 | |||
11 | A' | 837 | 809 | -82 | A' | 891 | |||
12 | A' | 691 | 667 | -79 | A' | 746 | |||
13 | A' | 452 | 437 | -76 | A' | 513 | |||
14 | A" | 3217 | 3109 | 81 | A" | 3028 | |||
15 | A" | 3188 | 3080 | 80 | A" | 3000 | |||
16 | A" | 1214 | 1173 | -11 | A" | 1184 | |||
17 | A" | 1097 | 1060 | -79 | A" | 1139 | |||
18 | A" | 1067 | 1031 | -15 | A" | 1046 | |||
19 | A" | 822 | 794 | 4 | A" | 790 | |||
20 | A" | 483 | 467 | -23 | A" | 490 | |||
21 | A" | 167 | 161 | 48 | 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.