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 | 2736 | 2591 | -37 | A1 | 2628 | |||
2 | A1 | 2719 | 2576 | -34 | A1 | 2610 | |||
3 | A1 | 2019 | 1912 | 68 | A1 | 1844 | |||
4 | A1 | 1176 | 1114 | -12 | A1 | 1126 | |||
5 | A1 | 1021 | 967 | -18 | A1 | 985 | |||
6 | A1 | 821 | 778 | -21 | A1 | 799 | |||
7 | A1 | 716 | 678 | -24 | A1 | 702 | |||
8 | A2 | 1477 | 1399 | ||||||
9 | A2 | 841 | 797 | ||||||
10 | B1 | 1972 | 1869 | ||||||
11 | B1 | 1043 | 988 | ||||||
12 | B1 | 764 | 724 | -17 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 609 | 577 | 337 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2709 | 2566 | -44 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1720 | 1629 | ||||||
16 | B2 | 803 | 761 | -275 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 712 | 675 | -110 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 475 | 450 | -150 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2718 | 2575 | -35 | E | 2610 | |||
20 | E | 1976 | 1872 | 72 | E | 1800 | |||
21 | E | 1579 | 1496 | -138 | E | 1634 | |||
22 | E | 1089 | 1032 | -377 | E | 1409 | |||
23 | E | 952 | 902 | -134 | E | 1036 | |||
24 | E | 905 | 857 | -35 | E | 892 | |||
25 | E | 800 | 758 | 48 | E | 710 | |||
26 | E | 639 | 605 | -13 | E | 618 | |||
27 | E | 573 | 542 |
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.