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 | 2738 | 2643 | 15 | A1 | 2628 | |||
2 | A1 | 2721 | 2626 | 16 | A1 | 2610 | |||
3 | A1 | 2009 | 1939 | 95 | A1 | 1844 | |||
4 | A1 | 1160 | 1119 | -7 | A1 | 1126 | |||
5 | A1 | 1007 | 972 | -13 | A1 | 985 | |||
6 | A1 | 814 | 786 | -13 | A1 | 799 | |||
7 | A2 | 1479 | 1427 | 725 | A1 | 702 | |||
8 | A2 | 842 | 813 | ||||||
9 | B1 | 1966 | 1898 | ||||||
10 | B1 | 1029 | 993 | ||||||
11 | B1 | 763 | 736 | ||||||
12 | B1 | 606 | 585 | -156 | B1 | 741 | B1 and B2 switched | ||
13 | B2 | 2707 | 2613 | 2373 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 1699 | 1640 | -970 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 792 | 765 | ||||||
16 | B2 | 472 | 456 | -580 | B2 | 1036 | B1 and B2 switched | ||
17 | E | 2717 | 2622 | 1837 | B2 | 785 | B1 and B2 switched | ||
18 | E | 1968 | 1900 | -710 | E | 2610 | |||
19 | E | 1563 | 1508 | -292 | E | 1800 | |||
20 | E | 1077 | 1040 | -594 | E | 1634 | |||
21 | E | 942 | 909 | -500 | E | 1409 | |||
22 | E | 894 | 863 | -173 | E | 1036 | |||
23 | E | 795 | 767 | -125 | E | 892 | |||
24 | E | 711 | 687 | -23 | E | 710 | |||
25 | E | 632 | 610 | -8 | E | 618 | |||
26 | E | 571 | 551 |
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.