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' | 3291 | 2996 | -39 | A' | 3035 | |||
2 | A' | 3287 | 2992 | -39 | A' | 3031 | |||
3 | A' | 3196 | 2909 | -57 | A' | 2966 | |||
4 | A' | 3186 | 2900 | -64 | A' | 2964 | |||
5 | A' | 1981 | 1803 | 32 | A' | 1771 | |||
6 | A' | 1625 | 1479 | 19 | A' | 1460 | |||
7 | A' | 1613 | 1468 | 28 | A' | 1440 | |||
8 | A' | 1586 | 1443 | 13 | A' | 1430 | |||
9 | A' | 1535 | 1397 | 22 | A' | 1375 | |||
10 | A' | 1414 | 1287 | 39 | A' | 1248 | |||
11 | A' | 1328 | 1209 | 50 | A' | 1159 | |||
12 | A' | 1193 | 1086 | 26 | A' | 1060 | |||
13 | A' | 1072 | 975 | -5 | A' | 980 | |||
14 | A' | 943 | 859 | 15 | A' | 844 | |||
15 | A' | 695 | 633 | -6 | A' | 639 | |||
16 | A' | 455 | 414 | -15 | A' | 429 | |||
17 | A' | 303 | 276 | -27 | A' | 303 | |||
18 | A" | 3268 | 2975 | -30 | A" | 3005 | |||
19 | A" | 3246 | 2954 | -40 | A" | 2994 | |||
20 | A" | 1612 | 1467 | 7 | A" | 1460 | |||
21 | A" | 1596 | 1453 | 23 | A" | 1430 | |||
22 | A" | 1291 | 1175 | -12 | A" | 1187 | |||
23 | A" | 1174 | 1068 | 32 | A" | 1036 | |||
24 | A" | 671 | 611 | 4 | A" | 607 | |||
25 | A" | 189 | 172 | -15 | A" | 187 | |||
26 | A" | 161 | 147 | 11 | A" | 136 | |||
27 | A" | 91 | 83 | -27 | 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.