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 | 2632 | 2616 | 46 | A1 | 2570 | 1 | ||
2 | A1 | 2599 | 2584 | 14 | A1 | 2570 | 2 | ||
3 | A1 | 2508 | 2493 | 18 | A1 | 2475 | 3 | ||
4 | A1 | 2144 | 2131 | 36 | A1 | 2095 | 4 | ||
5 | A1 | 1525 | 1516 | 72 | A1 | 1444 | 5 | ||
6 | A1 | 1123 | 1116 | -139 | A1 | 1255 | 6 | ||
7 | A1 | 937 | 932 | -213 | A1 | 1145 | 7 | ||
8 | A1 | 825 | 820 | -145 | A1 | 965 | 10 | ||
9 | A1 | 787 | 782 | -126 | A1 | 908 | 8 | ||
10 | A1 | 640 | 636 | -191 | A1 | 827 | 11 | ||
11 | A1 | 579 | 576 | -209 | A1 | 785 | 9 | ||
12 | A1 | 206 | 205 | -354 | A1 | 559 | 12 | ||
13 | A2 | 2188 | 2174 | 24 | A2 | 2150 | 13 | ||
14 | A2 | 1429 | 1421 | 113 | A2 | 1308 | 14 | ||
15 | A2 | 1013 | 1007 | -110 | A2 | 1117 | 15 | ||
16 | A2 | 974 | 968 | -55 | A2 | 1023 | 16 | ||
17 | A2 | 873 | 868 | -0 | A2 | 868 | 17 | ||
18 | A2 | 688 | 684 | -53 | A2 | 737 | 18 | ||
19 | A2 | 402 | 399 | -263 | A2 | 662 | 19 | ||
20 | B1 | 2623 | 2607 | 37 | B1 | 2570 | 20 | ||
21 | B1 | 2159 | 2146 | -4 | B1 | 2150 | 21 | ||
22 | B1 | 1473 | 1464 | 140 | B1 | 1324 | 22 | ||
23 | B1 | 1023 | 1017 | -179 | B1 | 1196 | 23 | ||
24 | B1 | 937 | 931 | -35 | B1 | 966 | 24 | ||
25 | B1 | 874 | 869 | 23 | B1 | 846 | 25 | ||
26 | B1 | 709 | 705 | ||||||
27 | B1 | 568 | 565 | ||||||
28 | B2 | 2602 | 2586 | 16 | B2 | 2570 | 28 | ||
29 | B2 | 2505 | 2489 | 14 | B2 | 2475 | 29 | ||
30 | B2 | 2167 | 2154 | 4 | B2 | 2150 | 30 | ||
31 | B2 | 1288 | 1280 | -108 | B2 | 1388 | 31 | ||
32 | B2 | 1106 | 1100 | -40 | B2 | 1140 | 33 | ||
33 | B2 | 888 | 882 | -182 | B2 | 1064 | 32 | ||
34 | B2 | 847 | 842 | -56 | B2 | 898 | 34 | ||
35 | B2 | 559 | 556 | 84 | B2 | 472 | 35 | ||
36 | B2 | 339 | 336 | 100 | B2 | 236 | 36 |
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.