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 | A' | 3172 | 3089 | -71 | A' | 3160 | |||
2 | A' | 3113 | 3032 | -96 | A' | 3128 | |||
3 | A' | 3105 | 3024 | -62 | A' | 3086 | |||
4 | A' | 1717 | 1673 | 112 | A' | 1561 | |||
5 | A' | 1595 | 1554 | 121 | A' | 1433 | |||
6 | A' | 1449 | 1411 | 41 | A' | 1371 | |||
7 | A' | 1290 | 1256 | 38 | A' | 1218 | |||
8 | A' | 1090 | 1062 | -68 | A' | 1130 | |||
9 | A' | 1051 | 1024 | -72 | A' | 1096 | |||
10 | A' | 998 | 972 | -52 | A' | 1024 | |||
11 | A' | 898 | 875 | -45 | A' | 920 | |||
12 | A' | 852 | 830 | -71 | A' | 900 | |||
13 | A' | 618 | 602 | -255 | A' | 857 | |||
14 | A" | 946 | 922 | 32 | A" | 890 | |||
15 | A" | 880 | 857 | -9 | A" | 866 | |||
16 | A" | 793 | 772 | 8 | A" | 765 | |||
17 | A" | 540 | 526 | -105 | A" | 631 | |||
18 | A" | 497 | 484 | -108 | A" | 592 |
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.