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 | 2800 | 2702 | 74 | A1 | 2628 | |||
2 | A1 | 2763 | 2667 | 57 | A1 | 2610 | |||
3 | A1 | 1888 | 1823 | -21 | A1 | 1844 | |||
4 | A1 | 1169 | 1128 | 2 | A1 | 1126 | |||
5 | A1 | 996 | 962 | -23 | A1 | 985 | |||
6 | A1 | 792 | 764 | -35 | A1 | 799 | |||
7 | A1 | 713 | 688 | -14 | A1 | 702 | |||
8 | A2 | 1356 | 1309 | ||||||
9 | A2 | 771 | 744 | ||||||
10 | B1 | 1856 | 1792 | ||||||
11 | B1 | 1037 | 1001 | ||||||
12 | B1 | 745 | 719 | -22 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 639 | 617 | 377 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2744 | 2649 | 39 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1618 | 1561 | ||||||
16 | B2 | 777 | 750 | -286 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 682 | 658 | -127 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 420 | 405 | -195 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2753 | 2658 | 48 | E | 2610 | |||
20 | E | 1853 | 1789 | -11 | E | 1800 | |||
21 | E | 1479 | 1428 | -206 | E | 1634 | |||
22 | E | 1090 | 1052 | -357 | E | 1409 | |||
23 | E | 936 | 904 | -132 | E | 1036 | |||
24 | E | 895 | 864 | -28 | E | 892 | |||
25 | E | 782 | 755 | 45 | E | 710 | |||
26 | E | 602 | 581 | -37 | E | 618 | |||
27 | E | 515 | 497 |
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.