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 | 2762 | 2660 | 32 | A1 | 2628 | |||
2 | A1 | 2746 | 2644 | 34 | A1 | 2610 | |||
3 | A1 | 2009 | 1934 | 90 | A1 | 1844 | |||
4 | A1 | 1198 | 1153 | 27 | A1 | 1126 | |||
5 | A1 | 1024 | 986 | 1 | A1 | 985 | |||
6 | A1 | 819 | 789 | -10 | A1 | 799 | |||
7 | A1 | 724 | 698 | -4 | A1 | 702 | |||
8 | A2 | 1488 | 1433 | ||||||
9 | A2 | 856 | 824 | ||||||
10 | B1 | 1962 | 1889 | ||||||
11 | B1 | 1050 | 1011 | ||||||
12 | B1 | 763 | 735 | -6 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 619 | 596 | 356 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2733 | 2632 | 22 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1714 | 1650 | ||||||
16 | B2 | 811 | 781 | -255 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 719 | 692 | -93 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 482 | 464 | -136 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2742 | 2641 | 31 | E | 2610 | |||
20 | E | 1966 | 1893 | 93 | E | 1800 | |||
21 | E | 1577 | 1519 | -115 | E | 1634 | |||
22 | E | 1112 | 1071 | -338 | E | 1409 | |||
23 | E | 944 | 909 | -127 | E | 1036 | |||
24 | E | 903 | 869 | -23 | E | 892 | |||
25 | E | 801 | 771 | 61 | E | 710 | |||
26 | E | 637 | 613 | -5 | E | 618 | |||
27 | E | 579 | 558 |
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.