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' | 3173 | 3015 | ||||||
2 | A' | 3097 | 2942 | ||||||
3 | A' | 3084 | 2930 | ||||||
4 | A' | 3075 | 2922 | ||||||
5 | A' | 1547 | 1470 | ||||||
6 | A' | 1530 | 1454 | ||||||
7 | A' | 1514 | 1439 | ||||||
8 | A' | 1467 | 1394 | ||||||
9 | A' | 1434 | 1362 | ||||||
10 | A' | 1353 | 1285 | -177 | A" | 1462 | |||
11 | A' | 1163 | 1105 | ||||||
12 | A' | 1106 | 1051 | ||||||
13 | A' | 1070 | 1016 | -375 | A' | 1391 | |||
14 | A' | 919 | 873 | ||||||
15 | A' | 458 | 435 | -866 | A" | 1301 | |||
16 | A' | 268 | 254 | -999 | A" | 1253 | |||
17 | A" | 3169 | 3011 | ||||||
18 | A" | 3150 | 2994 | 1884 | A' | 1110 | |||
19 | A" | 3134 | 2978 | 1947 | A' | 1031 | |||
20 | A" | 1523 | 1447 | 396 | A' | 1051 | |||
21 | A" | 1340 | 1274 | 390 | A' | 884 | |||
22 | A" | 1298 | 1233 | 343 | A" | 890 | |||
23 | A" | 1219 | 1158 | ||||||
24 | A" | 911 | 866 | 416 | A' | 450 | |||
25 | A" | 784 | 745 | 475 | A' | 270 | |||
26 | A" | 237 | 226 | 16 | A" | 210 | |||
27 | A" | 132 | 125 | -4 | A" | 129 |
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.