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 | 3254 | 3103 | ||||||
2 | A1 | 3083 | 2940 | ||||||
3 | A1 | 1483 | 1414 | ||||||
4 | A1 | 1413 | 1347 | 32 | A1 | 1315 | |||
5 | A1 | 1104 | 1053 | 9 | A1 | 1044 | |||
6 | A1 | 620 | 591 | -87 | A1 | 678 | |||
7 | A1 | 251 | 239 | -45 | A1 | 284 | |||
8 | A2 | 3182 | 3034 | ||||||
9 | A2 | 1455 | 1387 | ||||||
10 | A2 | 949 | 905 | ||||||
11 | A2 | 49i | 46i | ||||||
12 | B1 | 3182 | 3035 | ||||||
13 | B1 | 1479 | 1411 | ||||||
14 | B1 | 914 | 871 | ||||||
15 | B1 | 83 | 79 | -93 | B1 | 172 | |||
16 | B2 | 3251 | 3101 | ||||||
17 | B2 | 3076 | 2933 | ||||||
18 | B2 | 1452 | 1385 | ||||||
19 | B2 | 1394 | 1329 | ||||||
20 | B2 | 986 | 940 | ||||||
21 | B2 | 656 | 626 |
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.