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 | 2727 | 2611 | 41 | A1 | 2570 | 1 | ||
2 | A1 | 2698 | 2584 | 14 | A1 | 2570 | 2 | ||
3 | A1 | 2608 | 2498 | 23 | A1 | 2475 | 3 | ||
4 | A1 | 2253 | 2157 | 62 | A1 | 2095 | 4 | ||
5 | A1 | 1603 | 1535 | 91 | A1 | 1444 | 5 | ||
6 | A1 | 1175 | 1126 | -129 | A1 | 1255 | 6 | ||
7 | A1 | 985 | 943 | -202 | A1 | 1145 | 7 | ||
8 | A1 | 860 | 824 | -141 | A1 | 965 | 10 | ||
9 | A1 | 806 | 772 | -136 | A1 | 908 | 8 | ||
10 | A1 | 670 | 642 | -185 | A1 | 827 | 11 | ||
11 | A1 | 597 | 572 | -213 | A1 | 785 | 9 | ||
12 | A1 | 213 | 204 | -355 | A1 | 559 | 12 | ||
13 | A2 | 2293 | 2196 | 46 | A2 | 2150 | 13 | ||
14 | A2 | 1506 | 1443 | 135 | A2 | 1308 | 14 | ||
15 | A2 | 1075 | 1030 | -87 | A2 | 1117 | 15 | ||
16 | A2 | 1028 | 984 | -39 | A2 | 1023 | 16 | ||
17 | A2 | 916 | 878 | 10 | A2 | 868 | 17 | ||
18 | A2 | 706 | 676 | -61 | A2 | 737 | 18 | ||
19 | A2 | 402 | 385 | -277 | A2 | 662 | 19 | ||
20 | B1 | 2719 | 2604 | 34 | B1 | 2570 | 20 | ||
21 | B1 | 2258 | 2163 | 13 | B1 | 2150 | 21 | ||
22 | B1 | 1553 | 1488 | 164 | B1 | 1324 | 22 | ||
23 | B1 | 1088 | 1042 | -154 | B1 | 1196 | 23 | ||
24 | B1 | 1009 | 966 | 0 | B1 | 966 | 24 | ||
25 | B1 | 912 | 873 | 27 | B1 | 846 | 25 | ||
26 | B1 | 738 | 706 | ||||||
27 | B1 | 599 | 574 | ||||||
28 | B2 | 2700 | 2585 | 15 | B2 | 2570 | 28 | ||
29 | B2 | 2605 | 2495 | 20 | B2 | 2475 | 29 | ||
30 | B2 | 2278 | 2182 | 32 | B2 | 2150 | 30 | ||
31 | B2 | 1365 | 1307 | -81 | B2 | 1388 | 31 | ||
32 | B2 | 1159 | 1110 | -30 | B2 | 1140 | 33 | ||
33 | B2 | 925 | 885 | -179 | B2 | 1064 | 32 | ||
34 | B2 | 881 | 844 | -54 | B2 | 898 | 34 | ||
35 | B2 | 557 | 533 | 61 | B2 | 472 | 35 | ||
36 | B2 | 338 | 324 | 88 | 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.