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' | 3192 | 3060 | 25 | A' | 3035 | |||
2 | A' | 3188 | 3056 | 25 | A' | 3031 | |||
3 | A' | 3076 | 2949 | -17 | A' | 2966 | |||
4 | A' | 3071 | 2944 | -20 | A' | 2964 | |||
5 | A' | 1848 | 1771 | 0 | A' | 1771 | |||
6 | A' | 1514 | 1451 | -9 | A' | 1460 | |||
7 | A' | 1486 | 1425 | -15 | A' | 1440 | |||
8 | A' | 1480 | 1419 | -11 | A' | 1430 | |||
9 | A' | 1404 | 1346 | -29 | A' | 1375 | |||
10 | A' | 1291 | 1238 | -10 | A' | 1248 | |||
11 | A' | 1217 | 1167 | 8 | A' | 1159 | |||
12 | A' | 1096 | 1051 | -9 | A' | 1060 | |||
13 | A' | 996 | 954 | -26 | A' | 980 | |||
14 | A' | 878 | 842 | -2 | A' | 844 | |||
15 | A' | 653 | 626 | -13 | A' | 639 | |||
16 | A' | 420 | 402 | -27 | A' | 429 | |||
17 | A' | 281 | 269 | -34 | A' | 303 | |||
18 | A" | 3148 | 3018 | 13 | A" | 3005 | |||
19 | A" | 3144 | 3014 | 20 | A" | 2994 | |||
20 | A" | 1496 | 1434 | -26 | A" | 1460 | |||
21 | A" | 1487 | 1425 | -5 | A" | 1430 | |||
22 | A" | 1186 | 1137 | -50 | A" | 1187 | |||
23 | A" | 1068 | 1023 | -13 | A" | 1036 | |||
24 | A" | 609 | 584 | -23 | A" | 607 | |||
25 | A" | 182 | 174 | -13 | A" | 187 | |||
26 | A" | 117 | 112 | -24 | A" | 136 | |||
27 | A" | 44 | 42 | -68 | A" | 110 |
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.