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 | 2674 | 2643 | 15 | A1 | 2628 | |||
2 | A1 | 2659 | 2629 | 19 | A1 | 2610 | |||
3 | A1 | 1985 | 1963 | 119 | A1 | 1844 | |||
4 | A1 | 1123 | 1110 | -16 | A1 | 1126 | |||
5 | A1 | 984 | 973 | -12 | A1 | 985 | |||
6 | A1 | 797 | 788 | -11 | A1 | 799 | |||
7 | A1 | 697 | 689 | -13 | A1 | 702 | |||
8 | A2 | 1437 | 1421 | ||||||
9 | A2 | 850 | 840 | ||||||
10 | B1 | 1949 | 1927 | ||||||
11 | B1 | 991 | 980 | ||||||
12 | B1 | 770 | 761 | 20 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 615 | 608 | 368 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2647 | 2617 | 7 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1649 | 1630 | ||||||
16 | B2 | 778 | 770 | -266 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 709 | 701 | -84 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 481 | 475 | -125 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2656 | 2626 | 16 | E | 2610 | |||
20 | E | 1948 | 1925 | 125 | E | 1800 | |||
21 | E | 1526 | 1509 | -125 | E | 1634 | |||
22 | E | 1043 | 1031 | -378 | E | 1409 | |||
23 | E | 924 | 914 | -122 | E | 1036 | |||
24 | E | 890 | 879 | -13 | E | 892 | |||
25 | E | 790 | 781 | 71 | E | 710 | |||
26 | E | 625 | 618 | 0 | E | 618 | |||
27 | E | 584 | 577 |
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.