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' | 3091 | 3056 | 65 | A' | 2991 | |||
2 | A' | 3069 | 3035 | 78 | A' | 2957 | |||
3 | A' | 2979 | 2945 | 25 | A' | 2920 | |||
4 | A' | 2965 | 2931 | 60 | A' | 2871 | |||
5 | A' | 2959 | 2926 | 96 | A' | 2830 | |||
6 | A' | 1401 | 1385 | -76 | A' | 1461 | |||
7 | A' | 1383 | 1368 | -67 | A' | 1435 | |||
8 | A' | 1368 | 1352 | -75 | A' | 1427 | |||
9 | A' | 1319 | 1304 | -73 | A' | 1377 | |||
10 | A' | 1250 | 1236 | -85 | A' | 1321 | |||
11 | A' | 1210 | 1197 | -65 | A' | 1262 | |||
12 | A' | 1077 | 1064 | 4 | A' | 1060 | |||
13 | A' | 980 | 969 | A' | |||||
14 | A' | 905 | 895 | -73 | A' | 968 | |||
15 | A' | 746 | 738 | 11 | A' | 727 | |||
16 | A' | 687 | 679 | 25 | A' | 654 | |||
17 | A' | 339 | 335 | -18 | A' | 353 | |||
18 | A' | 181 | 179 | -48 | A' | 227 | |||
19 | A" | 3066 | 3032 | 41 | A" | 2991 | |||
20 | A" | 3051 | 3016 | 59 | A" | 2957 | |||
21 | A" | 3012 | 2978 | 58 | A" | 2920 | |||
22 | A" | 1388 | 1372 | -77 | A" | 1449 | |||
23 | A" | 1355 | 1340 | -95 | A" | 1435 | |||
24 | A" | 1190 | 1176 | -63 | A" | 1239 | |||
25 | A" | 986 | 975 | A" | |||||
26 | A" | 906 | 896 | -58 | A" | 954 | |||
27 | A" | 749 | 741 | -16 | A" | 757 | |||
28 | A" | 232 | 229 | A" | |||||
29 | A" | 154 | 152 | A" | |||||
30 | A" | 70 | 69 | 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.