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' | 3216 | 3061 | 26 | A' | 3035 | |||
2 | A' | 3209 | 3054 | 23 | A' | 3031 | |||
3 | A' | 3092 | 2943 | -23 | A' | 2966 | |||
4 | A' | 3089 | 2940 | -24 | A' | 2964 | |||
5 | A' | 1843 | 1754 | -17 | A' | 1771 | |||
6 | A' | 1507 | 1434 | -26 | A' | 1460 | |||
7 | A' | 1484 | 1412 | -28 | A' | 1440 | |||
8 | A' | 1477 | 1405 | -25 | A' | 1430 | |||
9 | A' | 1409 | 1341 | -34 | A' | 1375 | |||
10 | A' | 1305 | 1243 | -5 | A' | 1248 | |||
11 | A' | 1216 | 1157 | -2 | A' | 1159 | |||
12 | A' | 1103 | 1050 | -10 | A' | 1060 | |||
13 | A' | 1000 | 952 | -28 | A' | 980 | |||
14 | A' | 880 | 837 | -7 | A' | 844 | |||
15 | A' | 652 | 620 | -19 | A' | 639 | |||
16 | A' | 425 | 405 | -24 | A' | 429 | |||
17 | A' | 283 | 270 | -33 | A' | 303 | |||
18 | A" | 3175 | 3022 | 17 | A" | 3005 | |||
19 | A" | 3170 | 3017 | 23 | A" | 2994 | |||
20 | A" | 1493 | 1421 | -39 | A" | 1460 | |||
21 | A" | 1484 | 1412 | -18 | A" | 1430 | |||
22 | A" | 1182 | 1125 | -62 | A" | 1187 | |||
23 | A" | 1069 | 1017 | -19 | A" | 1036 | |||
24 | A" | 613 | 583 | -24 | A" | 607 | |||
25 | A" | 184 | 175 | -12 | A" | 187 | |||
26 | A" | 130 | 124 | -12 | A" | 136 | |||
27 | A" | 34 | 33 | -77 | 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.