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' | 3610 | 3376 | 131 | A' | 3245 | |||
2 | A' | 3302 | 3088 | 68 | A' | 3020 | |||
3 | A' | 3176 | 2970 | 30 | A' | 2940 | |||
4 | A' | 1684 | 1575 | -1 | A' | 1576 | |||
5 | A' | 1536 | 1437 | 18 | A' | 1419 | |||
6 | A' | 1460 | 1366 | 33 | A' | 1333 | |||
7 | A' | 1098 | 1027 | -118 | A' | 1145 | |||
8 | A' | 928 | 868 | -121 | A' | 989 | |||
9 | A' | 831 | 777 | -104 | A' | 881 | |||
10 | A' | 681 | 637 | -141 | A' | 778 | |||
11 | A' | 626 | 585 | -104 | A' | 689 | |||
12 | A' | 379 | 354 | -179 | A' | 533 | |||
13 | A' | 343 | 321 | -172 | A' | 493 | |||
14 | A' | 246 | 230 | -88 | A' | 318 | |||
15 | A" | 3758 | 3514 | 194 | A" | 3320 | |||
16 | A" | 3308 | 3094 | 74 | A" | 3020 | |||
17 | A" | 1543 | 1443 | ||||||
18 | A" | 1197 | 1120 | -195 | A" | 1315 | |||
19 | A" | 1083 | 1013 | -153 | A" | 1166 | |||
20 | A" | 937 | 876 | -84 | A" | 960 | |||
21 | A" | 316 | 296 | -133 | A" | 429 | |||
22 | A" | 260 | 243 | ||||||
23 | A" | 176 | 165 | ||||||
24 | A" | 175 | 163 |
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.