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 | 2766 | 2682 | 54 | A1 | 2628 | |||
2 | A1 | 2739 | 2657 | 47 | A1 | 2610 | |||
3 | A1 | 1918 | 1860 | 16 | A1 | 1844 | |||
4 | A1 | 1230 | 1193 | 67 | A1 | 1126 | |||
5 | A1 | 1017 | 986 | 1 | A1 | 985 | |||
6 | A1 | 790 | 766 | -33 | A1 | 799 | |||
7 | A1 | 720 | 699 | -3 | A1 | 702 | |||
8 | A2 | 1382 | 1340 | ||||||
9 | A2 | 770 | 746 | ||||||
10 | B1 | 1856 | 1800 | ||||||
11 | B1 | 1050 | 1018 | ||||||
12 | B1 | 745 | 722 | -19 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 642 | 622 | 382 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2727 | 2645 | 35 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1673 | 1623 | ||||||
16 | B2 | 792 | 768 | -268 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 726 | 704 | -81 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 451 | 437 | -163 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2734 | 2652 | 42 | E | 2610 | |||
20 | E | 1867 | 1811 | 11 | E | 1800 | |||
21 | E | 1520 | 1474 | -160 | E | 1634 | |||
22 | E | 1130 | 1096 | -313 | E | 1409 | |||
23 | E | 934 | 906 | -130 | E | 1036 | |||
24 | E | 905 | 878 | -14 | E | 892 | |||
25 | E | 791 | 768 | 58 | E | 710 | |||
26 | E | 618 | 599 | -19 | E | 618 | |||
27 | E | 559 | 542 |
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.