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 | 3056 | 3021 | ||||||
2 | A1 | 2964 | 2930 | 39 | A1 | 2891 | |||
3 | A1 | 1439 | 1423 | 2 | A1 | 1421 | |||
4 | A1 | 1300 | 1285 | -19 | A1 | 1304 | |||
5 | A1 | 946 | 935 | -11 | A1 | 946 | |||
6 | A1 | 628 | 621 | -29 | A1 | 650 | |||
7 | A1 | 289 | 286 | -13 | A1 | 299 | |||
8 | A2 | 3074 | 3039 | A2 | |||||
9 | A2 | 1411 | 1395 | -26 | A2 | 1421 | |||
10 | A2 | 768 | 759 | A2 | |||||
11 | A2 | 172 | 170 | A2 | |||||
12 | E | 3074 | 3039 | 73 | E | 2966 | |||
13 | E | 3057 | 3022 | 70 | E | 2952 | |||
14 | E | 2967 | 2933 | 42 | E | 2891 | |||
15 | E | 1429 | 1413 | -8 | E | 1421 | |||
16 | E | 1419 | 1402 | -19 | E | 1421 | |||
17 | E | 1271 | 1256 | -36 | E | 1292 | |||
18 | E | 933 | 923 | -23 | E | 946 | |||
19 | E | 814 | 804 | -127 | E | 931 | |||
20 | E | 685 | 678 | -26 | E | 704 | |||
21 | E | 245 | 242 | E | |||||
22 | E | 201 | 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.