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' | 3081 | 3073 | 63 | A' | 3010 | |||
2 | A' | 3070 | 3063 | 53 | A' | 3010 | |||
3 | A' | 2974 | 2966 | 33 | A' | 2933 | |||
4 | A' | 1438 | 1435 | 16 | A' | 1419 | |||
5 | A' | 1419 | 1416 | 11 | A' | 1405 | |||
6 | A' | 1292 | 1289 | -15 | A' | 1304 | |||
7 | A' | 1006 | 1003 | -99 | A' | 1102 | |||
8 | A' | 980 | 978 | -38 | A' | 1016 | |||
9 | A' | 911 | 908 | -98 | A' | 1006 | |||
10 | A' | 555 | 553 | -119 | A' | 672 | |||
11 | A' | 345 | 344 | -38 | A' | 382 | |||
12 | A' | 261 | 260 | -48 | A' | 308 | |||
13 | A' | 206 | 206 | ||||||
14 | A" | 3080 | 3072 | 62 | A" | 3010 | |||
15 | A" | 3067 | 3059 | 49 | A" | 3010 | |||
16 | A" | 2971 | 2964 | 31 | A" | 2933 | |||
17 | A" | 1422 | 1419 | -36 | A" | 1455 | |||
18 | A" | 1407 | 1404 | -36 | A" | 1440 | |||
19 | A" | 1269 | 1266 | -53 | A" | 1319 | |||
20 | A" | 888 | 886 | -67 | A" | 953 | |||
21 | A" | 859 | 857 | -76 | A" | 933 | |||
22 | A" | 580 | 579 | -116 | A" | 695 | |||
23 | A" | 292 | 291 | -42 | A" | 333 | |||
24 | A" | 158 | 157 |
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.