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 | 2743 | 2629 | 1 | A1 | 2628 | |||
2 | A1 | 2728 | 2614 | 4 | A1 | 2610 | |||
3 | A1 | 2014 | 1930 | 86 | A1 | 1844 | |||
4 | A1 | 1157 | 1108 | -18 | A1 | 1126 | |||
5 | A1 | 1010 | 968 | -17 | A1 | 985 | |||
6 | A1 | 815 | 781 | -18 | A1 | 799 | |||
7 | A1 | 713 | 683 | -19 | A1 | 702 | |||
8 | A2 | 1441 | 1381 | ||||||
9 | A2 | 842 | 807 | ||||||
10 | B1 | 1968 | 1886 | ||||||
11 | B1 | 1025 | 983 | ||||||
12 | B1 | 761 | 729 | -12 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 612 | 587 | 347 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2715 | 2602 | -8 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1681 | 1611 | ||||||
16 | B2 | 798 | 765 | -271 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 709 | 679 | -106 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 471 | 452 | -148 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2724 | 2610 | 0 | E | 2610 | |||
20 | E | 1972 | 1890 | 90 | E | 1800 | |||
21 | E | 1542 | 1478 | -156 | E | 1634 | |||
22 | E | 1071 | 1026 | -383 | E | 1409 | |||
23 | E | 942 | 903 | -133 | E | 1036 | |||
24 | E | 901 | 864 | -28 | E | 892 | |||
25 | E | 797 | 764 | 54 | E | 710 | |||
26 | E | 631 | 605 | -13 | E | 618 | |||
27 | E | 573 | 549 |
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.