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' | 3337 | 3005 | 10 | A' | 2995 | |||
2 | A' | 3291 | 2963 | -5 | A' | 2968 | |||
3 | A' | 3209 | 2890 | -64 | A' | 2954 | |||
4 | A' | 3187 | 2870 | 35 | A' | 2835 | |||
5 | A' | 3177 | 2861 | -8 | A' | 2869 | |||
6 | A' | 1678 | 1511 | 19 | A' | 1492 | |||
7 | A' | 1653 | 1488 | 7 | A' | 1481 | |||
8 | A' | 1649 | 1485 | 12 | A' | 1473 | from solid | ||
9 | A' | 1615 | 1454 | 6 | A' | 1448 | |||
10 | A' | 1572 | 1415 | 19 | A' | 1396 | |||
11 | A' | 1547 | 1393 | 25 | A' | 1368 | |||
12 | A' | 1336 | 1203 | -11 | A' | 1214 | |||
13 | A' | 1242 | 1119 | -16 | A' | 1135 | |||
14 | A' | 1215 | 1094 | -6 | A' | 1100 | |||
15 | A' | 1103 | 993 | -27 | A' | 1020 | |||
16 | A' | 911 | 820 | -38 | A' | 858 | |||
17 | A' | 479 | 431 | -44 | A' | 475 | |||
18 | A' | 291 | 262 | -26 | A' | 288 | |||
19 | A" | 3309 | 2979 | -2 | A" | 2981 | |||
20 | A" | 3251 | 2927 | -8 | A" | 2935 | |||
21 | A" | 3221 | 2900 | 7 | A" | 2893 | |||
22 | A" | 1647 | 1483 | 19 | A" | 1464 | |||
23 | A" | 1631 | 1469 | 13 | A" | 1456 | |||
24 | A" | 1415 | 1274 | -3 | A" | 1277 | |||
25 | A" | 1297 | 1168 | -7 | A" | 1175 | |||
26 | A" | 1259 | 1134 | -14 | A" | 1148 | from solid | ||
27 | A" | 906 | 816 | -2 | A" | 818 | from solid | ||
28 | A" | 262 | 236 | -42 | A" | 278 | from solid | ||
29 | A" | 200 | 180 | -68 | A" | 248 | |||
30 | A" | 109 | 98 | -17 | 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.