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' | 3005 | 2956 | -46 | A' | 3002 | |||
2 | A' | 1412 | 1389 | -3 | A' | 1392 | |||
3 | A' | 1294 | 1273 | -37 | A' | 1310 | |||
4 | A' | 1187 | 1168 | -31 | A' | 1199 | |||
5 | A' | 1147 | 1128 | -14 | A' | 1142 | |||
6 | A' | 868 | 854 | -14 | A' | 868 | |||
7 | A' | 717 | 706 | -21 | A' | 727 | |||
8 | A' | 572 | 562 | -16 | A' | 578 | |||
9 | A' | 511 | 503 | -20 | A' | 523 | |||
10 | A' | 354 | 348 | -16 | A' | 364 | |||
11 | A' | 230 | 226 | -24 | A' | 250 | |||
12 | A" | 1338 | 1316 | -42 | A" | 1358 | |||
13 | A" | 1220 | 1200 | -25 | A" | 1225 | |||
14 | A" | 1146 | 1127 | -19 | A" | 1146 | |||
15 | A" | 575 | 565 | -27 | A" | 592 | |||
16 | A" | 406 | 399 | -21 | A" | 420 | |||
17 | A" | 195 | 192 | -16 | A" | 208 | |||
18 | A" | 53 | 52 | -23 | A" | 75 |
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.