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' | 3157 | 3057 | 22 | A' | 3035 | |||
2 | A' | 3151 | 3051 | 20 | A' | 3031 | |||
3 | A' | 3047 | 2951 | -15 | A' | 2966 | |||
4 | A' | 3046 | 2949 | -15 | A' | 2964 | |||
5 | A' | 1791 | 1734 | -37 | A' | 1771 | |||
6 | A' | 1508 | 1461 | 1 | A' | 1460 | |||
7 | A' | 1482 | 1435 | -5 | A' | 1440 | |||
8 | A' | 1471 | 1424 | -6 | A' | 1430 | |||
9 | A' | 1398 | 1353 | -22 | A' | 1375 | |||
10 | A' | 1259 | 1219 | -29 | A' | 1248 | |||
11 | A' | 1207 | 1168 | 9 | A' | 1159 | |||
12 | A' | 1063 | 1029 | -31 | A' | 1060 | |||
13 | A' | 980 | 949 | -31 | A' | 980 | |||
14 | A' | 851 | 824 | -20 | A' | 844 | |||
15 | A' | 636 | 616 | -23 | A' | 639 | |||
16 | A' | 412 | 399 | -30 | A' | 429 | |||
17 | A' | 274 | 265 | -38 | A' | 303 | |||
18 | A" | 3119 | 3020 | 15 | A" | 3005 | |||
19 | A" | 3108 | 3009 | 15 | A" | 2994 | |||
20 | A" | 1493 | 1445 | -15 | A" | 1460 | |||
21 | A" | 1487 | 1440 | 10 | A" | 1430 | |||
22 | A" | 1172 | 1135 | -52 | A" | 1187 | |||
23 | A" | 1064 | 1030 | -6 | A" | 1036 | |||
24 | A" | 600 | 581 | -26 | A" | 607 | |||
25 | A" | 179 | 173 | -14 | A" | 187 | |||
26 | A" | 124 | 120 | -16 | A" | 136 | |||
27 | A" | 36 | 35 | -75 | 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.