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' | 3144 | 3005 | 10 | A' | 2995 | |||
2 | A' | 3139 | 3001 | 33 | A' | 2968 | |||
3 | A' | 3065 | 2930 | -24 | A' | 2954 | |||
4 | A' | 2986 | 2855 | 20 | A' | 2835 | |||
5 | A' | 2975 | 2844 | -25 | A' | 2869 | |||
6 | A' | 1541 | 1473 | -19 | A' | 1492 | |||
7 | A' | 1511 | 1445 | -36 | A' | 1481 | |||
8 | A' | 1507 | 1441 | -32 | A' | 1473 | from solid | ||
9 | A' | 1487 | 1422 | -26 | A' | 1448 | |||
10 | A' | 1433 | 1370 | -26 | A' | 1396 | |||
11 | A' | 1399 | 1338 | -30 | A' | 1368 | |||
12 | A' | 1253 | 1198 | -16 | A' | 1214 | |||
13 | A' | 1194 | 1141 | 6 | A' | 1135 | |||
14 | A' | 1124 | 1075 | -25 | A' | 1100 | |||
15 | A' | 1053 | 1007 | -13 | A' | 1020 | |||
16 | A' | 880 | 841 | -17 | A' | 858 | |||
17 | A' | 475 | 454 | -21 | A' | 475 | |||
18 | A' | 292 | 279 | -9 | A' | 288 | |||
19 | A" | 3146 | 3008 | 27 | A" | 2981 | |||
20 | A" | 3032 | 2898 | -37 | A" | 2935 | |||
21 | A" | 3005 | 2872 | -21 | A" | 2893 | |||
22 | A" | 1488 | 1423 | -41 | A" | 1464 | |||
23 | A" | 1482 | 1417 | -39 | A" | 1456 | |||
24 | A" | 1306 | 1249 | -28 | A" | 1277 | |||
25 | A" | 1207 | 1154 | -21 | A" | 1175 | |||
26 | A" | 1175 | 1123 | -25 | A" | 1148 | from solid | ||
27 | A" | 832 | 795 | -23 | A" | 818 | from solid | ||
28 | A" | 244 | 233 | -45 | A" | 278 | from solid | ||
29 | A" | 181 | 173 | -75 | A" | 248 | |||
30 | A" | 109 | 104 | -11 | 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.