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 | 2720 | 2625 | -3 | A1 | 2628 | |||
2 | A1 | 2705 | 2610 | 0 | A1 | 2610 | |||
3 | A1 | 2015 | 1944 | 100 | A1 | 1844 | |||
4 | A1 | 1129 | 1090 | -36 | A1 | 1126 | |||
5 | A1 | 994 | 959 | -26 | A1 | 985 | |||
6 | A1 | 810 | 782 | -17 | A1 | 799 | |||
7 | A1 | 705 | 680 | -22 | A1 | 702 | |||
8 | A2 | 1462 | 1411 | ||||||
9 | A2 | 848 | 819 | ||||||
10 | B1 | 1977 | 1907 | ||||||
11 | B1 | 1003 | 968 | ||||||
12 | B1 | 770 | 743 | 2 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 614 | 593 | 353 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2692 | 2598 | -12 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1684 | 1625 | ||||||
16 | B2 | 794 | 767 | -269 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 715 | 690 | -95 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 478 | 462 | -138 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2702 | 2607 | -3 | E | 2610 | |||
20 | E | 1975 | 1906 | 106 | E | 1800 | |||
21 | E | 1552 | 1498 | -136 | E | 1634 | |||
22 | E | 1046 | 1009 | -400 | E | 1409 | |||
23 | E | 940 | 907 | -129 | E | 1036 | |||
24 | E | 899 | 867 | -25 | E | 892 | |||
25 | E | 798 | 770 | 60 | E | 710 | |||
26 | E | 633 | 611 | -7 | E | 618 | |||
27 | E | 584 | 563 |
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.