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 | 2692 | 2592 | -36 | A1 | 2628 | |||
2 | A1 | 2676 | 2576 | -34 | A1 | 2610 | |||
3 | A1 | 1992 | 1918 | 74 | A1 | 1844 | |||
4 | A1 | 1194 | 1149 | 23 | A1 | 1126 | |||
5 | A1 | 1017 | 979 | -6 | A1 | 985 | |||
6 | A1 | 814 | 784 | -15 | A1 | 799 | |||
7 | A1 | 714 | 687 | -15 | A1 | 702 | |||
8 | A2 | 1456 | 1402 | ||||||
9 | A2 | 835 | 804 | ||||||
10 | B1 | 1948 | 1875 | ||||||
11 | B1 | 1030 | 991 | ||||||
12 | B1 | 766 | 737 | -4 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 609 | 587 | 347 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2666 | 2567 | -43 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1683 | 1620 | ||||||
16 | B2 | 801 | 771 | -265 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 719 | 693 | -92 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 488 | 470 | -130 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2675 | 2575 | -35 | E | 2610 | |||
20 | E | 1951 | 1878 | 78 | E | 1800 | |||
21 | E | 1550 | 1492 | -142 | E | 1634 | |||
22 | E | 1097 | 1056 | -353 | E | 1409 | |||
23 | E | 937 | 902 | -134 | E | 1036 | |||
24 | E | 895 | 862 | -30 | E | 892 | |||
25 | E | 801 | 771 | 61 | E | 710 | |||
26 | E | 634 | 610 | -8 | E | 618 | |||
27 | E | 576 | 555 |
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.