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 | A' | 3152 | 3006 | A' | |||||
2 | A' | 3151 | 3005 | A' | |||||
3 | A' | 3063 | 2921 | A' | |||||
4 | A' | 3058 | 2916 | A' | |||||
5 | A' | 3056 | 2914 | A' | |||||
6 | A' | 2050 | 1955 | -615 | A' | 2570 | |||
7 | A' | 1446 | 1378 | -80 | A' | 1458 | |||
8 | A' | 1424 | 1357 | -101 | A' | 1458 | |||
9 | A' | 1404 | 1339 | -110 | A' | 1449 | |||
10 | A' | 1392 | 1327 | -64 | A' | 1391 | |||
11 | A' | 1385 | 1320 | -46 | A' | 1366 | |||
12 | A' | 1383 | 1318 | 102 | A' | 1216 | |||
13 | A' | 1228 | 1171 | 11 | A' | 1160 | |||
14 | A' | 1055 | 1006 | -26 | A' | 1032 | |||
15 | A' | 1011 | 964 | -1 | A' | 965 | |||
16 | A' | 1003 | 956 | 90 | A' | 866 | |||
17 | A' | 905 | 863 | 43 | A' | 820 | |||
18 | A' | 630 | 601 | 7 | A' | 594 | |||
19 | A' | 420 | 401 | 6 | A' | 395 | |||
20 | A' | 373 | 355 | -13 | A' | 368 | |||
21 | A' | 254 | 243 | -52 | A' | 295 | |||
22 | A' | 175 | 167 | A' | |||||
23 | A" | 3152 | 3006 | A" | |||||
24 | A" | 3063 | 2920 | A" | |||||
25 | A" | 3061 | 2918 | A" | |||||
26 | A" | 3055 | 2913 | A" | |||||
27 | A" | 1426 | 1360 | -98 | A" | 1458 | |||
28 | A" | 1395 | 1330 | -119 | A" | 1449 | |||
29 | A" | 1385 | 1321 | -128 | A" | 1449 | |||
30 | A" | 1382 | 1318 | -48 | A" | 1366 | |||
31 | A" | 1378 | 1313 | 136 | A" | 1177 | |||
32 | A" | 1053 | 1004 | -28 | A" | 1032 | |||
33 | A" | 1008 | 961 | A" | |||||
34 | A" | 1007 | 960 | 28 | A" | 932 | |||
35 | A" | 420 | 401 | 6 | A" | 395 | |||
36 | A" | 259 | 247 | -48 | A" | 295 | |||
37 | A" | 164 | 156 | -79 | A" | 235 | |||
38 | A" | 158 | 151 | A" | |||||
39 | A" | 106 | 101 | -89 | A" | 190 |
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.