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' | 3050 | 3029 | 34 | A' | 2995 | |||
2 | A' | 3042 | 3021 | 53 | A' | 2968 | |||
3 | A' | 2976 | 2956 | 2 | A' | 2954 | |||
4 | A' | 2889 | 2869 | 34 | A' | 2835 | |||
5 | A' | 2869 | 2850 | -19 | A' | 2869 | |||
6 | A' | 1476 | 1466 | -26 | A' | 1492 | |||
7 | A' | 1454 | 1444 | -37 | A' | 1481 | |||
8 | A' | 1447 | 1437 | -36 | A' | 1473 | from solid | ||
9 | A' | 1420 | 1410 | -38 | A' | 1448 | |||
10 | A' | 1369 | 1360 | -36 | A' | 1396 | |||
11 | A' | 1343 | 1334 | -34 | A' | 1368 | |||
12 | A' | 1188 | 1180 | -34 | A' | 1214 | |||
13 | A' | 1120 | 1112 | -23 | A' | 1135 | |||
14 | A' | 1080 | 1072 | -28 | A' | 1100 | |||
15 | A' | 1008 | 1001 | -19 | A' | 1020 | |||
16 | A' | 840 | 834 | -24 | A' | 858 | |||
17 | A' | 454 | 450 | -25 | A' | 475 | |||
18 | A' | 279 | 277 | -11 | A' | 288 | |||
19 | A" | 3051 | 3030 | 49 | A" | 2981 | |||
20 | A" | 2927 | 2907 | -28 | A" | 2935 | |||
21 | A" | 2891 | 2871 | -22 | A" | 2893 | |||
22 | A" | 1431 | 1421 | -43 | A" | 1464 | |||
23 | A" | 1428 | 1418 | -38 | A" | 1456 | |||
24 | A" | 1251 | 1243 | -34 | A" | 1277 | |||
25 | A" | 1155 | 1147 | -28 | A" | 1175 | |||
26 | A" | 1124 | 1116 | -32 | A" | 1148 | from solid | ||
27 | A" | 797 | 792 | -26 | A" | 818 | from solid | ||
28 | A" | 252 | 250 | -28 | A" | 278 | from solid | ||
29 | A" | 205 | 204 | -44 | A" | 248 | |||
30 | A" | 116 | 115 | -0 | A" | 115 |
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.