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' | 3098 | 2984 | -17 | A' | 3001 | |||
2 | A' | 3088 | 2974 | 39 | A' | 2935 | |||
3 | A' | 1948 | 1876 | -6 | A' | 1882 | |||
4 | A' | 1520 | 1464 | -11 | A' | 1475 | |||
5 | A' | 1448 | 1395 | -32 | A' | 1427 | |||
6 | A' | 1351 | 1302 | -17 | A' | 1319 | |||
7 | A' | 1221 | 1176 | -23 | A' | 1199 | |||
8 | A' | 1122 | 1081 | -12 | A' | 1093 | |||
9 | A' | 1029 | 991 | -14 | A' | 1005 | |||
10 | A' | 965 | 929 | 5 | A' | 924 | |||
11 | A' | 905 | 872 | -19 | A' | 891 | |||
12 | A' | 761 | 733 | -13 | A' | 746 | |||
13 | A' | 500 | 482 | -31 | A' | 513 | |||
14 | A" | 3162 | 3045 | 17 | A" | 3028 | |||
15 | A" | 3145 | 3029 | 29 | A" | 3000 | |||
16 | A" | 1200 | 1155 | -29 | A" | 1184 | |||
17 | A" | 1163 | 1120 | -19 | A" | 1139 | |||
18 | A" | 1059 | 1020 | -26 | A" | 1046 | |||
19 | A" | 801 | 771 | -19 | A" | 790 | |||
20 | A" | 519 | 500 | 10 | A" | 490 | |||
21 | A" | 183 | 177 | 64 | 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.