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 | 2883 | 2611 | -17 | A1 | 2628 | |||
2 | A1 | 2861 | 2591 | -19 | A1 | 2610 | |||
3 | A1 | 2008 | 1819 | -25 | A1 | 1844 | |||
4 | A1 | 1308 | 1184 | 58 | A1 | 1126 | |||
5 | A1 | 1081 | 979 | -6 | A1 | 985 | |||
6 | A1 | 829 | 750 | -49 | A1 | 799 | |||
7 | A1 | 762 | 690 | -12 | A1 | 702 | |||
8 | A2 | 1444 | 1308 | ||||||
9 | A2 | 780 | 706 | ||||||
10 | B1 | 1930 | 1748 | ||||||
11 | B1 | 1147 | 1039 | ||||||
12 | B1 | 760 | 688 | -53 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 666 | 603 | 363 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2860 | 2590 | -20 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1792 | 1623 | ||||||
16 | B2 | 873 | 790 | -246 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 750 | 679 | -106 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 461 | 417 | -183 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2869 | 2598 | -12 | E | 2610 | |||
20 | E | 1951 | 1767 | -33 | E | 1800 | |||
21 | E | 1628 | 1474 | -160 | E | 1634 | |||
22 | E | 1204 | 1090 | -319 | E | 1409 | |||
23 | E | 1021 | 924 | -112 | E | 1036 | |||
24 | E | 980 | 888 | -4 | E | 892 | |||
25 | E | 829 | 751 | 41 | E | 710 | |||
26 | E | 673 | 609 | -9 | E | 618 | |||
27 | E | 561 | 508 |
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.