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 | 3250 | 3059 | ||||||
2 | A1 | 3114 | 2931 | ||||||
3 | A1 | 1533 | 1443 | ||||||
4 | A1 | 1451 | 1366 | 51 | A1 | 1315 | |||
5 | A1 | 1114 | 1049 | 5 | A1 | 1044 | |||
6 | A1 | 553 | 520 | -158 | A1 | 678 | |||
7 | A1 | 241 | 227 | -57 | A1 | 284 | |||
8 | A2 | 3208 | 3020 | ||||||
9 | A2 | 1523 | 1434 | ||||||
10 | A2 | 977 | 919 | ||||||
11 | A2 | 63 | 59 | ||||||
12 | B1 | 3208 | 3020 | ||||||
13 | B1 | 1540 | 1450 | ||||||
14 | B1 | 950 | 894 | ||||||
15 | B1 | 109 | 103 | -69 | B1 | 172 | |||
16 | B2 | 3248 | 3058 | ||||||
17 | B2 | 3108 | 2926 | ||||||
18 | B2 | 1513 | 1424 | ||||||
19 | B2 | 1428 | 1344 | ||||||
20 | B2 | 1008 | 949 | ||||||
21 | B2 | 591 | 556 |
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.