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 | 2758 | 2758 | 188 | A1 | 2570 | 1 | ||
2 | A1 | 2735 | 2735 | 165 | A1 | 2570 | 2 | ||
3 | A1 | 2644 | 2644 | 169 | A1 | 2475 | 3 | ||
4 | A1 | 2316 | 2316 | 221 | A1 | 2095 | 4 | ||
5 | A1 | 1626 | 1626 | 182 | A1 | 1444 | 5 | ||
6 | A1 | 1217 | 1217 | -38 | A1 | 1255 | 6 | ||
7 | A1 | 1056 | 1056 | -89 | A1 | 1145 | 7 | ||
8 | A1 | 886 | 886 | -79 | A1 | 965 | 10 | ||
9 | A1 | 827 | 827 | -81 | A1 | 908 | 8 | ||
10 | A1 | 706 | 706 | -121 | A1 | 827 | 11 | ||
11 | A1 | 587 | 587 | -198 | A1 | 785 | 9 | ||
12 | A1 | 239 | 239 | -320 | A1 | 559 | 12 | ||
13 | A2 | 2354 | 2354 | 204 | A2 | 2150 | 13 | ||
14 | A2 | 1528 | 1528 | 220 | A2 | 1308 | 14 | ||
15 | A2 | 1127 | 1127 | 10 | A2 | 1117 | 15 | ||
16 | A2 | 1053 | 1053 | 30 | A2 | 1023 | 16 | ||
17 | A2 | 948 | 948 | 80 | A2 | 868 | 17 | ||
18 | A2 | 704 | 704 | -33 | A2 | 737 | 18 | ||
19 | A2 | 439 | 439 | -223 | A2 | 662 | 19 | ||
20 | B1 | 2748 | 2748 | 178 | B1 | 2570 | 20 | ||
21 | B1 | 2316 | 2316 | 166 | B1 | 2150 | 21 | ||
22 | B1 | 1584 | 1584 | 260 | B1 | 1324 | 22 | ||
23 | B1 | 1146 | 1146 | -50 | B1 | 1196 | 23 | ||
24 | B1 | 1040 | 1040 | 74 | B1 | 966 | 24 | ||
25 | B1 | 943 | 943 | 97 | B1 | 846 | 25 | ||
26 | B1 | 790 | 790 | ||||||
27 | B1 | 600 | 600 | ||||||
28 | B2 | 2736 | 2736 | 166 | B2 | 2570 | 28 | ||
29 | B2 | 2641 | 2641 | 166 | B2 | 2475 | 29 | ||
30 | B2 | 2340 | 2340 | 190 | B2 | 2150 | 30 | ||
31 | B2 | 1378 | 1378 | -10 | B2 | 1388 | 31 | ||
32 | B2 | 1198 | 1198 | 58 | B2 | 1140 | 33 | ||
33 | B2 | 980 | 980 | -84 | B2 | 1064 | 32 | ||
34 | B2 | 909 | 909 | 11 | B2 | 898 | 34 | ||
35 | B2 | 498 | 498 | 26 | B2 | 472 | 35 | ||
36 | B2 | 375 | 375 | 139 | 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.