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 | Ag | 3339 | 2911 | -63 | Ag | 2974 | |||
2 | Ag | 1708 | 1490 | ||||||
3 | Ag | 1605 | 1399 | ||||||
4 | Ag | 1257 | 1096 | ||||||
5 | Ag | 1103 | 962 | -90 | Ag | 1052 | |||
6 | Ag | 461 | 402 | -55 | Ag | 457 | |||
7 | Au | 3456 | 3013 | ||||||
8 | Au | 1335 | 1164 | ||||||
9 | Au | 854 | 745 | ||||||
10 | Au | 78 | 68 | -49 | Au | 117 | |||
11 | Bg | 3444 | 3002 | ||||||
12 | Bg | 1424 | 1242 | ||||||
13 | Bg | 1222 | 1066 | ||||||
14 | Bu | 3343 | 2915 | ||||||
15 | Bu | 1722 | 1502 | ||||||
16 | Bu | 1478 | 1288 | ||||||
17 | Bu | 1267 | 1104 | ||||||
18 | Bu | 291 | 254 | -41 | Bu | 295 |
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.