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 | A1 | 3064 | 3022 | ||||||
2 | A1 | 2971 | 2931 | 40 | A1 | 2891 | |||
3 | A1 | 1450 | 1430 | 9 | A1 | 1421 | |||
4 | A1 | 1304 | 1286 | -18 | A1 | 1304 | |||
5 | A1 | 957 | 943 | -3 | A1 | 946 | |||
6 | A1 | 630 | 621 | -29 | A1 | 650 | |||
7 | A1 | 280 | 276 | -23 | A1 | 299 | |||
8 | A2 | 3081 | 3038 | A2 | |||||
9 | A2 | 1422 | 1402 | -19 | A2 | 1421 | |||
10 | A2 | 770 | 760 | A2 | |||||
11 | A2 | 184 | 181 | A2 | |||||
12 | E | 3081 | 3039 | 73 | E | 2966 | |||
13 | E | 3065 | 3023 | 71 | E | 2952 | |||
14 | E | 2974 | 2933 | 42 | E | 2891 | |||
15 | E | 1438 | 1419 | -2 | E | 1421 | |||
16 | E | 1428 | 1408 | -13 | E | 1421 | |||
17 | E | 1277 | 1259 | -33 | E | 1292 | |||
18 | E | 938 | 925 | -21 | E | 946 | |||
19 | E | 818 | 807 | -124 | E | 931 | |||
20 | E | 686 | 677 | -27 | E | 704 | |||
21 | E | 240 | 237 | E | |||||
22 | E | 202 | 199 | -60 | E | 259 |
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.