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 | 2652 | 2609 | -19 | A1 | 2628 | |||
2 | A1 | 2638 | 2595 | -15 | A1 | 2610 | |||
3 | A1 | 2002 | 1970 | 126 | A1 | 1844 | |||
4 | A1 | 1118 | 1100 | -26 | A1 | 1126 | |||
5 | A1 | 988 | 972 | -13 | A1 | 985 | |||
6 | A1 | 801 | 788 | -11 | A1 | 799 | |||
7 | A1 | 692 | 681 | -21 | A1 | 702 | |||
8 | A2 | 1470 | 1446 | ||||||
9 | A2 | 851 | 837 | ||||||
10 | B1 | 1975 | 1943 | ||||||
11 | B1 | 963 | 948 | ||||||
12 | B1 | 786 | 773 | 32 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 608 | 598 | 358 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2625 | 2583 | -27 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1654 | 1627 | ||||||
16 | B2 | 778 | 766 | -270 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 735 | 723 | -62 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 502 | 494 | -106 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2635 | 2592 | -18 | E | 2610 | |||
20 | E | 1970 | 1938 | 138 | E | 1800 | |||
21 | E | 1538 | 1513 | -121 | E | 1634 | |||
22 | E | 1028 | 1012 | -397 | E | 1409 | |||
23 | E | 932 | 917 | -119 | E | 1036 | |||
24 | E | 887 | 872 | -20 | E | 892 | |||
25 | E | 795 | 782 | 72 | E | 710 | |||
26 | E | 636 | 625 | 7 | E | 618 | |||
27 | E | 595 | 585 |
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.