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 | 2754 | 2608 | -20 | A1 | 2628 | |||
2 | A1 | 2736 | 2591 | -19 | A1 | 2610 | |||
3 | A1 | 2032 | 1924 | 80 | A1 | 1844 | |||
4 | A1 | 1199 | 1135 | 9 | A1 | 1126 | |||
5 | A1 | 1025 | 971 | -14 | A1 | 985 | |||
6 | A1 | 826 | 782 | -17 | A1 | 799 | |||
7 | A1 | 725 | 687 | -15 | A1 | 702 | |||
8 | A2 | 1508 | 1428 | ||||||
9 | A2 | 868 | 822 | ||||||
10 | B1 | 1997 | 1891 | ||||||
11 | B1 | 1039 | 984 | ||||||
12 | B1 | 788 | 746 | 5 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 623 | 590 | 350 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2723 | 2579 | -31 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1705 | 1615 | ||||||
16 | B2 | 814 | 771 | -265 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 736 | 697 | -88 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 503 | 476 | -124 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2732 | 2587 | -23 | E | 2610 | |||
20 | E | 1999 | 1893 | 93 | E | 1800 | |||
21 | E | 1574 | 1490 | -144 | E | 1634 | |||
22 | E | 1106 | 1048 | -361 | E | 1409 | |||
23 | E | 958 | 907 | -129 | E | 1036 | |||
24 | E | 909 | 861 | -31 | E | 892 | |||
25 | E | 820 | 777 | 67 | E | 710 | |||
26 | E | 649 | 615 | -3 | E | 618 | |||
27 | E | 595 | 564 |
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.