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' | 3195 | 3195 | 199 | A' | 2996 | |||
2 | A' | 3183 | 3183 | 194 | A' | 2989 | |||
3 | A' | 3132 | 3132 | 178 | A' | 2954 | |||
4 | A' | 3080 | 3080 | 148 | A' | 2932 | |||
5 | A' | 1547 | 1547 | 74 | A' | 1473 | |||
6 | A' | 1523 | 1523 | 58 | A' | 1465 | |||
7 | A' | 1464 | 1464 | 62 | A' | 1402 | |||
8 | A' | 1376 | 1376 | 38 | A' | 1338 | |||
9 | A' | 1232 | 1232 | 49 | A' | 1183 | |||
10 | A' | 1163 | 1163 | 14 | A' | 1149 | |||
11 | A' | 945 | 945 | 27 | A' | 918 | |||
12 | A' | 811 | 811 | -6 | A' | 817 | |||
13 | A' | 476 | 476 | -4 | A' | 480 | |||
14 | A' | 354 | 354 | -3 | A' | 357 | |||
15 | A' | 238 | 238 | -24 | A' | 262 | |||
16 | A" | 3188 | 3188 | 192 | A" | 2996 | |||
17 | A" | 3176 | 3176 | 187 | A" | 2989 | |||
18 | A" | 3078 | 3078 | 146 | A" | 2932 | |||
19 | A" | 1526 | 1526 | 78 | A" | 1448 | |||
20 | A" | 1513 | 1513 | 63 | A" | 1450 | |||
21 | A" | 1453 | 1453 | 68 | A" | 1385 | |||
22 | A" | 1408 | 1408 | 63 | A" | 1345 | |||
23 | A" | 1201 | 1201 | 97 | A" | 1104 | |||
24 | A" | 980 | 980 | 39 | A" | 941 | |||
25 | A" | 963 | 963 | 35 | A" | 928 | |||
26 | A" | 395 | 395 | -20 | A" | 415 | |||
27 | A" | 181 | 181 | -62 | A" | 243 |
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.