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' | 207 | 193 | -2767 | A' | 2960 | |||
2 | A' | 263 | 244 | -2716 | A' | 2960 | |||
3 | A' | 696 | 646 | -800 | A' | 1446 | |||
4 | A' | 809 | 751 | -693 | A' | 1444 | |||
5 | A' | 1120 | 1040 | -244 | A' | 1284 | |||
6 | A' | 1320 | 1226 | 23 | A' | 1203 | |||
7 | A' | 1425 | 1324 | 272 | A' | 1052 | |||
8 | A' | 1561 | 1450 | 724 | A' | 726 | |||
9 | A' | 1563 | 1452 | 822 | A' | 630 | |||
10 | A' | 3210 | 2982 | 2731 | A' | 251 | |||
11 | A' | 3217 | 2988 | 2786 | A' | 202 | |||
12 | A" | 121 | 112 | -2898 | A" | 3010 | |||
13 | A" | 801 | 744 | -2266 | A" | 3010 | |||
14 | A" | 1045 | 971 | -288 | A" | 1259 | |||
15 | A" | 1215 | 1129 | 18 | A" | 1111 | |||
16 | A" | 1371 | 1273 | 312 | A" | 961 | |||
17 | A" | 3270 | 3038 | 2275 | A" | 763 | |||
18 | A" | 3292 | 3059 | 2936 | A" | 123 |
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.