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 | 2712 | 2610 | -18 | A1 | 2628 | |||
2 | A1 | 2695 | 2594 | -16 | A1 | 2610 | |||
3 | A1 | 1975 | 1901 | 57 | A1 | 1844 | |||
4 | A1 | 1160 | 1116 | -10 | A1 | 1126 | |||
5 | A1 | 1004 | 966 | -19 | A1 | 985 | |||
6 | A1 | 806 | 775 | -24 | A1 | 799 | |||
7 | A1 | 709 | 683 | -19 | A1 | 702 | |||
8 | A2 | 1452 | 1398 | ||||||
9 | A2 | 827 | 796 | ||||||
10 | B1 | 1927 | 1855 | ||||||
11 | B1 | 1022 | 984 | ||||||
12 | B1 | 755 | 726 | -15 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 605 | 583 | 343 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2680 | 2579 | -31 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1688 | 1624 | ||||||
16 | B2 | 788 | 759 | -277 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 704 | 678 | -107 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 469 | 452 | -148 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2690 | 2589 | -21 | E | 2610 | |||
20 | E | 1929 | 1857 | 57 | E | 1800 | |||
21 | E | 1550 | 1492 | -142 | E | 1634 | |||
22 | E | 1071 | 1031 | -378 | E | 1409 | |||
23 | E | 934 | 899 | -137 | E | 1036 | |||
24 | E | 886 | 853 | -39 | E | 892 | |||
25 | E | 786 | 757 | 47 | E | 710 | |||
26 | E | 627 | 603 | -15 | E | 618 | |||
27 | E | 565 | 543 |
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.