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' | 3132 | 3008 | ||||||
2 | A' | 3059 | 2938 | ||||||
3 | A' | 3047 | 2926 | ||||||
4 | A' | 3040 | 2920 | ||||||
5 | A' | 1517 | 1457 | ||||||
6 | A' | 1504 | 1445 | ||||||
7 | A' | 1491 | 1432 | ||||||
8 | A' | 1436 | 1379 | ||||||
9 | A' | 1413 | 1357 | ||||||
10 | A' | 1333 | 1281 | -181 | A" | 1462 | |||
11 | A' | 1149 | 1103 | ||||||
12 | A' | 1085 | 1042 | ||||||
13 | A' | 1057 | 1015 | -376 | A' | 1391 | |||
14 | A' | 909 | 873 | ||||||
15 | A' | 454 | 436 | -865 | A" | 1301 | |||
16 | A' | 265 | 254 | -999 | A" | 1253 | |||
17 | A" | 3123 | 2999 | ||||||
18 | A" | 3102 | 2979 | 1869 | A' | 1110 | |||
19 | A" | 3081 | 2959 | 1928 | A' | 1031 | |||
20 | A" | 1498 | 1439 | 388 | A' | 1051 | |||
21 | A" | 1318 | 1266 | 382 | A' | 884 | |||
22 | A" | 1271 | 1221 | 331 | A" | 890 | |||
23 | A" | 1194 | 1146 | ||||||
24 | A" | 896 | 860 | 410 | A' | 450 | |||
25 | A" | 772 | 741 | 471 | A' | 270 | |||
26 | A" | 235 | 225 | 15 | A" | 210 | |||
27 | A" | 125 | 120 | -9 | 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.