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 | 2725 | 2607 | -21 | A1 | 2628 | |||
2 | A1 | 2712 | 2594 | -16 | A1 | 2610 | |||
3 | A1 | 2017 | 1929 | 85 | A1 | 1844 | |||
4 | A1 | 1155 | 1105 | -21 | A1 | 1126 | |||
5 | A1 | 1008 | 964 | -21 | A1 | 985 | |||
6 | A1 | 818 | 783 | -16 | A1 | 799 | |||
7 | A1 | 715 | 684 | -18 | A1 | 702 | |||
8 | A2 | 1482 | 1418 | ||||||
9 | A2 | 862 | 824 | ||||||
10 | B1 | 1975 | 1890 | ||||||
11 | B1 | 1022 | 977 | ||||||
12 | B1 | 777 | 743 | 2 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 621 | 595 | 355 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2701 | 2584 | -26 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1703 | 1629 | ||||||
16 | B2 | 808 | 773 | -263 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 725 | 694 | -91 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 488 | 467 | -133 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2710 | 2593 | -17 | E | 2610 | |||
20 | E | 1975 | 1890 | 90 | E | 1800 | |||
21 | E | 1572 | 1504 | -130 | E | 1634 | |||
22 | E | 1071 | 1024 | -385 | E | 1409 | |||
23 | E | 947 | 906 | -130 | E | 1036 | |||
24 | E | 911 | 872 | -20 | E | 892 | |||
25 | E | 807 | 772 | 62 | E | 710 | |||
26 | E | 643 | 615 | -3 | E | 618 | |||
27 | E | 594 | 568 |
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.