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' | 202 | 192 | -2768 | A' | 2960 | |||
2 | A' | 258 | 245 | -2715 | A' | 2960 | |||
3 | A' | 690 | 654 | -792 | A' | 1446 | |||
4 | A' | 783 | 742 | -702 | A' | 1444 | |||
5 | A' | 1090 | 1032 | -252 | A' | 1284 | |||
6 | A' | 1256 | 1190 | -13 | A' | 1203 | |||
7 | A' | 1351 | 1280 | 228 | A' | 1052 | |||
8 | A' | 1515 | 1435 | 709 | A' | 726 | |||
9 | A' | 1518 | 1438 | 808 | A' | 630 | |||
10 | A' | 3148 | 2982 | 2731 | A' | 251 | |||
11 | A' | 3155 | 2989 | 2787 | A' | 202 | |||
12 | A" | 115 | 109 | -2901 | A" | 3010 | |||
13 | A" | 775 | 734 | -2276 | A" | 3010 | |||
14 | A" | 999 | 947 | -312 | A" | 1259 | |||
15 | A" | 1152 | 1091 | -20 | A" | 1111 | |||
16 | A" | 1315 | 1246 | 285 | A" | 961 | |||
17 | A" | 3207 | 3039 | 2276 | A" | 763 | |||
18 | A" | 3229 | 3059 | 2936 | A" | 123 |
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.