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' | 3568 | 3151 | -94 | A' | 3245 | |||
2 | A' | 3433 | 3032 | 12 | A' | 3020 | |||
3 | A' | 3354 | 2962 | 22 | A' | 2940 | |||
4 | A' | 1827 | 1613 | 37 | A' | 1576 | |||
5 | A' | 1632 | 1441 | 22 | A' | 1419 | |||
6 | A' | 1420 | 1254 | -79 | A' | 1333 | |||
7 | A' | 1109 | 979 | -166 | A' | 1145 | |||
8 | A' | 978 | 863 | -126 | A' | 989 | |||
9 | A' | 871 | 769 | -112 | A' | 881 | |||
10 | A' | 646 | 570 | -208 | A' | 778 | |||
11 | A' | 593 | 524 | -165 | A' | 689 | |||
12 | A' | 299 | 264 | -269 | A' | 533 | |||
13 | A' | 270 | 239 | -254 | A' | 493 | |||
14 | A' | 217 | 192 | -126 | A' | 318 | |||
15 | A" | 3631 | 3206 | -114 | A" | 3320 | |||
16 | A" | 3571 | 3154 | 134 | A" | 3020 | |||
17 | A" | 1633 | 1442 | ||||||
18 | A" | 1154 | 1019 | -296 | A" | 1315 | |||
19 | A" | 1030 | 910 | -256 | A" | 1166 | |||
20 | A" | 920 | 812 | -148 | A" | 960 | |||
21 | A" | 278 | 246 | -183 | A" | 429 | |||
22 | A" | 196 | 173 | ||||||
23 | A" | 120 | 106 | ||||||
24 | A" | 35 | 31 |
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.