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' | 3186 | 3063 | 72 | A' | 2991 | |||
2 | A' | 3133 | 3011 | 54 | A' | 2957 | |||
3 | A' | 3087 | 2968 | 48 | A' | 2920 | |||
4 | A' | 3079 | 2959 | 88 | A' | 2871 | |||
5 | A' | 3062 | 2943 | 113 | A' | 2830 | |||
6 | A' | 1561 | 1501 | 40 | A' | 1461 | |||
7 | A' | 1536 | 1476 | 41 | A' | 1435 | |||
8 | A' | 1527 | 1468 | 41 | A' | 1427 | |||
9 | A' | 1460 | 1403 | 26 | A' | 1377 | |||
10 | A' | 1392 | 1338 | 17 | A' | 1321 | |||
11 | A' | 1316 | 1265 | 3 | A' | 1262 | |||
12 | A' | 1107 | 1064 | 4 | A' | 1060 | |||
13 | A' | 1001 | 963 | A' | |||||
14 | A' | 993 | 955 | -13 | A' | 968 | |||
15 | A' | 672 | 645 | -82 | A' | 727 | |||
16 | A' | 640 | 615 | -39 | A' | 654 | |||
17 | A' | 339 | 326 | -27 | A' | 353 | |||
18 | A' | 182 | 175 | -52 | A' | 227 | |||
19 | A" | 3174 | 3051 | 60 | A" | 2991 | |||
20 | A" | 3160 | 3037 | 80 | A" | 2957 | |||
21 | A" | 3133 | 3011 | 91 | A" | 2920 | |||
22 | A" | 1554 | 1494 | 45 | A" | 1449 | |||
23 | A" | 1531 | 1471 | 36 | A" | 1435 | |||
24 | A" | 1304 | 1253 | 14 | A" | 1239 | |||
25 | A" | 1065 | 1024 | A" | |||||
26 | A" | 984 | 946 | -8 | A" | 954 | |||
27 | A" | 810 | 779 | 22 | A" | 757 | |||
28 | A" | 242 | 232 | A" | |||||
29 | A" | 150 | 144 | A" | |||||
30 | A" | 61 | 58 | A" |
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.