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 | 2730 | 2621 | -7 | A1 | 2628 | |||
2 | A1 | 2717 | 2608 | -2 | A1 | 2610 | |||
3 | A1 | 2025 | 1944 | 100 | A1 | 1844 | |||
4 | A1 | 1161 | 1115 | -11 | A1 | 1126 | |||
5 | A1 | 1012 | 972 | -13 | A1 | 985 | |||
6 | A1 | 818 | 786 | -13 | A1 | 799 | |||
7 | A1 | 715 | 687 | -15 | A1 | 702 | |||
8 | A2 | 1476 | 1417 | ||||||
9 | A2 | 869 | 834 | ||||||
10 | B1 | 1985 | 1906 | ||||||
11 | B1 | 1029 | 988 | ||||||
12 | B1 | 780 | 749 | 8 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 630 | 604 | 364 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2706 | 2598 | -12 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1700 | 1632 | ||||||
16 | B2 | 806 | 773 | -263 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 724 | 695 | -90 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 489 | 470 | -130 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2715 | 2607 | -3 | E | 2610 | |||
20 | E | 1985 | 1906 | 106 | E | 1800 | |||
21 | E | 1570 | 1508 | -126 | E | 1634 | |||
22 | E | 1081 | 1038 | -371 | E | 1409 | |||
23 | E | 951 | 913 | -123 | E | 1036 | |||
24 | E | 916 | 879 | -13 | E | 892 | |||
25 | E | 808 | 776 | 66 | E | 710 | |||
26 | E | 642 | 616 | -2 | E | 618 | |||
27 | E | 596 | 572 |
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.