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 | 2734 | 2620 | -8 | A1 | 2628 | |||
2 | A1 | 2719 | 2606 | -4 | A1 | 2610 | |||
3 | A1 | 2028 | 1944 | 100 | A1 | 1844 | |||
4 | A1 | 1136 | 1089 | -37 | A1 | 1126 | |||
5 | A1 | 1000 | 958 | -27 | A1 | 985 | |||
6 | A1 | 816 | 782 | -17 | A1 | 799 | |||
7 | A1 | 709 | 680 | -22 | A1 | 702 | |||
8 | A2 | 1478 | 1416 | ||||||
9 | A2 | 854 | 818 | ||||||
10 | B1 | 1991 | 1908 | ||||||
11 | B1 | 1008 | 966 | ||||||
12 | B1 | 776 | 744 | 3 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 616 | 590 | 350 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2707 | 2594 | -16 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1697 | 1626 | ||||||
16 | B2 | 799 | 766 | -270 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 721 | 691 | -94 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 483 | 463 | -137 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2716 | 2603 | -7 | E | 2610 | |||
20 | E | 1989 | 1906 | 106 | E | 1800 | |||
21 | E | 1565 | 1500 | -134 | E | 1634 | |||
22 | E | 1051 | 1007 | -402 | E | 1409 | |||
23 | E | 946 | 907 | -129 | E | 1036 | |||
24 | E | 903 | 866 | -26 | E | 892 | |||
25 | E | 803 | 770 | 60 | E | 710 | |||
26 | E | 638 | 611 | -7 | E | 618 | |||
27 | E | 587 | 563 |
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.