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' | 3343 | 3013 | 18 | A' | 2995 | |||
2 | A' | 3298 | 2973 | 5 | A' | 2968 | |||
3 | A' | 3220 | 2903 | -51 | A' | 2954 | |||
4 | A' | 3194 | 2879 | 44 | A' | 2835 | |||
5 | A' | 3183 | 2869 | 0 | A' | 2869 | |||
6 | A' | 1668 | 1504 | 12 | A' | 1492 | |||
7 | A' | 1641 | 1479 | -2 | A' | 1481 | |||
8 | A' | 1635 | 1474 | 1 | A' | 1473 | from solid | ||
9 | A' | 1608 | 1449 | 1 | A' | 1448 | |||
10 | A' | 1567 | 1413 | 17 | A' | 1396 | |||
11 | A' | 1537 | 1385 | 17 | A' | 1368 | |||
12 | A' | 1333 | 1202 | -12 | A' | 1214 | |||
13 | A' | 1241 | 1119 | -16 | A' | 1135 | |||
14 | A' | 1207 | 1088 | -12 | A' | 1100 | |||
15 | A' | 1102 | 993 | -27 | A' | 1020 | |||
16 | A' | 914 | 824 | -34 | A' | 858 | |||
17 | A' | 474 | 428 | -47 | A' | 475 | |||
18 | A' | 288 | 260 | -28 | A' | 288 | |||
19 | A" | 3317 | 2990 | 9 | A" | 2981 | |||
20 | A" | 3259 | 2938 | 3 | A" | 2935 | |||
21 | A" | 3233 | 2914 | 21 | A" | 2893 | |||
22 | A" | 1633 | 1472 | 8 | A" | 1464 | |||
23 | A" | 1617 | 1458 | 2 | A" | 1456 | |||
24 | A" | 1403 | 1265 | -12 | A" | 1277 | |||
25 | A" | 1290 | 1163 | -12 | A" | 1175 | |||
26 | A" | 1255 | 1132 | -16 | A" | 1148 | from solid | ||
27 | A" | 894 | 806 | -12 | A" | 818 | from solid | ||
28 | A" | 259 | 234 | -44 | A" | 278 | from solid | ||
29 | A" | 198 | 178 | -70 | A" | 248 | |||
30 | A" | 110 | 99 | -16 | 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.