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' | 3154 | 3154 | 159 | A' | 2995 | |||
2 | A' | 3141 | 3141 | 173 | A' | 2968 | |||
3 | A' | 3061 | 3061 | 107 | A' | 2954 | |||
4 | A' | 3000 | 3000 | 165 | A' | 2835 | |||
5 | A' | 2987 | 2987 | 118 | A' | 2869 | |||
6 | A' | 1513 | 1513 | 21 | A' | 1492 | |||
7 | A' | 1490 | 1490 | 9 | A' | 1481 | |||
8 | A' | 1486 | 1486 | 13 | A' | 1473 | from solid | ||
9 | A' | 1458 | 1458 | 10 | A' | 1448 | |||
10 | A' | 1417 | 1417 | 21 | A' | 1396 | |||
11 | A' | 1380 | 1380 | 12 | A' | 1368 | |||
12 | A' | 1228 | 1228 | 14 | A' | 1214 | |||
13 | A' | 1151 | 1151 | 16 | A' | 1135 | |||
14 | A' | 1110 | 1110 | 10 | A' | 1100 | |||
15 | A' | 1037 | 1037 | 17 | A' | 1020 | |||
16 | A' | 862 | 862 | 4 | A' | 858 | |||
17 | A' | 466 | 466 | -9 | A' | 475 | |||
18 | A' | 289 | 289 | 1 | A' | 288 | |||
19 | A" | 3148 | 3148 | 167 | A" | 2981 | |||
20 | A" | 3054 | 3054 | 119 | A" | 2935 | |||
21 | A" | 3023 | 3023 | 130 | A" | 2893 | |||
22 | A" | 1474 | 1474 | 10 | A" | 1464 | |||
23 | A" | 1470 | 1470 | 14 | A" | 1456 | |||
24 | A" | 1291 | 1291 | 14 | A" | 1277 | |||
25 | A" | 1189 | 1189 | 14 | A" | 1175 | |||
26 | A" | 1157 | 1157 | 9 | A" | 1148 | from solid | ||
27 | A" | 820 | 820 | 2 | A" | 818 | from solid | ||
28 | A" | 257 | 257 | -21 | A" | 278 | from solid | ||
29 | A" | 206 | 206 | -42 | A" | 248 | |||
30 | A" | 114 | 114 | -1 | 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.