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 | 2710 | 2710 | 140 | A1 | 2570 | 1 | ||
2 | A1 | 2690 | 2690 | 120 | A1 | 2570 | 2 | ||
3 | A1 | 2602 | 2602 | 127 | A1 | 2475 | 3 | ||
4 | A1 | 2230 | 2230 | 135 | A1 | 2095 | 4 | ||
5 | A1 | 1571 | 1571 | 127 | A1 | 1444 | 5 | ||
6 | A1 | 1183 | 1183 | -72 | A1 | 1255 | 6 | ||
7 | A1 | 996 | 996 | -149 | A1 | 1145 | 7 | ||
8 | A1 | 855 | 855 | -110 | A1 | 965 | 10 | ||
9 | A1 | 799 | 799 | -109 | A1 | 908 | 8 | ||
10 | A1 | 670 | 670 | -157 | A1 | 827 | 11 | ||
11 | A1 | 558 | 558 | -227 | A1 | 785 | 9 | ||
12 | A1 | 210 | 210 | -349 | A1 | 559 | 12 | ||
13 | A2 | 2257 | 2257 | 107 | A2 | 2150 | 13 | ||
14 | A2 | 1460 | 1460 | 152 | A2 | 1308 | 14 | ||
15 | A2 | 1079 | 1079 | -38 | A2 | 1117 | 15 | ||
16 | A2 | 1036 | 1036 | 13 | A2 | 1023 | 16 | ||
17 | A2 | 907 | 907 | 39 | A2 | 868 | 17 | ||
18 | A2 | 677 | 677 | -60 | A2 | 737 | 18 | ||
19 | A2 | 416 | 416 | -246 | A2 | 662 | 19 | ||
20 | B1 | 2703 | 2703 | 133 | B1 | 2570 | 20 | ||
21 | B1 | 2234 | 2234 | 84 | B1 | 2150 | 21 | ||
22 | B1 | 1529 | 1529 | 205 | B1 | 1324 | 22 | ||
23 | B1 | 1097 | 1097 | -99 | B1 | 1196 | 23 | ||
24 | B1 | 1008 | 1008 | 42 | B1 | 966 | 24 | ||
25 | B1 | 914 | 914 | 68 | B1 | 846 | 25 | ||
26 | B1 | 760 | 760 | ||||||
27 | B1 | 567 | 567 | ||||||
28 | B2 | 2691 | 2691 | 121 | B2 | 2570 | 28 | ||
29 | B2 | 2598 | 2598 | 123 | B2 | 2475 | 29 | ||
30 | B2 | 2246 | 2246 | 96 | B2 | 2150 | 30 | ||
31 | B2 | 1327 | 1327 | -61 | B2 | 1388 | 31 | ||
32 | B2 | 1167 | 1167 | 27 | B2 | 1140 | 33 | ||
33 | B2 | 943 | 943 | -121 | B2 | 1064 | 32 | ||
34 | B2 | 883 | 883 | -15 | B2 | 898 | 34 | ||
35 | B2 | 474 | 474 | 2 | B2 | 472 | 35 | ||
36 | B2 | 354 | 354 | 118 | 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.