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 | 3139 | 2989 | ||||||
2 | A1 | 3055 | 2909 | 18 | A1 | 2891 | |||
3 | A1 | 1532 | 1459 | 38 | A1 | 1421 | |||
4 | A1 | 1410 | 1343 | 39 | A1 | 1304 | |||
5 | A1 | 1020 | 972 | 26 | A1 | 946 | |||
6 | A1 | 671 | 639 | -11 | A1 | 650 | |||
7 | A1 | 295 | 281 | -18 | A1 | 299 | |||
8 | A2 | 3151 | 3000 | A2 | |||||
9 | A2 | 1510 | 1438 | 17 | A2 | 1421 | |||
10 | A2 | 830 | 791 | A2 | |||||
11 | A2 | 175 | 167 | A2 | |||||
12 | E | 3152 | 3001 | 35 | E | 2966 | |||
13 | E | 3138 | 2988 | 36 | E | 2952 | |||
14 | E | 3055 | 2910 | 19 | E | 2891 | |||
15 | E | 1525 | 1452 | 31 | E | 1421 | |||
16 | E | 1514 | 1441 | 20 | E | 1421 | |||
17 | E | 1387 | 1321 | 29 | E | 1292 | |||
18 | E | 1001 | 954 | 8 | E | 946 | |||
19 | E | 883 | 841 | -90 | E | 931 | |||
20 | E | 733 | 698 | -6 | E | 704 | |||
21 | E | 254 | 242 | E | |||||
22 | E | 205 | 195 | -64 | 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.