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 | 2772 | 2631 | 3 | A1 | 2628 | |||
2 | A1 | 2759 | 2619 | 9 | A1 | 2610 | |||
3 | A1 | 2044 | 1940 | 96 | A1 | 1844 | |||
4 | A1 | 1219 | 1157 | 31 | A1 | 1126 | |||
5 | A1 | 1041 | 988 | 3 | A1 | 985 | |||
6 | A1 | 829 | 787 | -12 | A1 | 799 | |||
7 | A1 | 727 | 690 | -12 | A1 | 702 | |||
8 | A2 | 1474 | 1399 | ||||||
9 | A2 | 865 | 821 | ||||||
10 | B1 | 1995 | 1894 | ||||||
11 | B1 | 1062 | 1008 | ||||||
12 | B1 | 777 | 738 | -3 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 638 | 606 | 366 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2753 | 2613 | 3 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1737 | 1649 | ||||||
16 | B2 | 818 | 776 | -260 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 727 | 690 | -95 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 490 | 465 | -135 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2761 | 2621 | 11 | E | 2610 | |||
20 | E | 1999 | 1898 | 98 | E | 1800 | |||
21 | E | 1594 | 1513 | -121 | E | 1634 | |||
22 | E | 1129 | 1071 | -338 | E | 1409 | |||
23 | E | 964 | 915 | -121 | E | 1036 | |||
24 | E | 928 | 881 | -11 | E | 892 | |||
25 | E | 813 | 772 | 62 | E | 710 | |||
26 | E | 643 | 610 | -8 | E | 618 | |||
27 | E | 590 | 560 |
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.