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 | 3293 | 3137 | 17 | A1 | 3120 | |||
2 | A1 | 3252 | 3098 | 14 | A1 | 3084 | |||
3 | A1 | 1456 | 1387 | -36 | A1 | 1423 | |||
4 | A1 | 1386 | 1321 | -27 | A1 | 1348 | |||
5 | A1 | 1115 | 1062 | -18 | A1 | 1080 | |||
6 | A1 | 1060 | 1010 | -5 | A1 | 1015 | |||
7 | A1 | 792 | 754 | -10 | A1 | 764 | |||
8 | A1 | 465 | 443 | -14 | A1 | 457 | |||
9 | A2 | 707 | 674 | -241 | A2 | 915 | |||
10 | A2 | 598 | 569 | -126 | A2 | 695 | |||
11 | A2 | 232 | 221 | -314 | A2 | 535 | |||
12 | B1 | 781 | 744 | -127 | B1 | 871 | |||
13 | B1 | 684 | 652 | -34 | B1 | 686 | |||
14 | B1 | 385 | 366 | -29 | B1 | 395 | |||
15 | B2 | 3290 | 3135 | 15 | B2 | 3120 | |||
16 | B2 | 3238 | 3085 | 33 | B2 | 3052 | |||
17 | B2 | 1541 | 1468 | -46 | B2 | 1514 | |||
18 | B2 | 1287 | 1226 | -22 | B2 | 1248 | |||
19 | B2 | 1116 | 1063 | B2 | |||||
20 | B2 | 844 | 804 | -21 | B2 | 825 | |||
21 | B2 | 649 | 618 | -7 | B2 | 625 |
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.