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' | 3229 | 3072 | 27 | A' | 3045 | |||
2 | A' | 3124 | 2972 | 3 | A' | 2969 | |||
3 | A' | 3108 | 2957 | 14 | A' | 2943 | |||
4 | A' | 1678 | 1596 | -158 | A' | 1754 | |||
5 | A' | 1601 | 1523 | 69 | A' | 1454 | |||
6 | A' | 1517 | 1443 | -2 | A' | 1445 | |||
7 | A' | 1439 | 1369 | -2 | A' | 1371 | |||
8 | A' | 1208 | 1149 | -58 | A' | 1207 | |||
9 | A' | 1160 | 1103 | -63 | A' | 1166 | |||
10 | A' | 897 | 854 | -71 | A' | 925 | |||
11 | A' | 755 | 718 | -49 | A' | 767 | |||
12 | A' | 289 | 275 | -43 | A' | 318 | |||
13 | A" | 3181 | 3026 | 14 | A" | 3012 | |||
14 | A" | 1589 | 1512 | 69 | A" | 1443 | |||
15 | A" | 1192 | 1134 | -34 | A" | 1168 | |||
16 | A" | 1054 | 1003 | -29 | A" | 1032 | |||
17 | A" | 331 | 315 | -17 | A" | 332 | |||
18 | A" | 92 | 87 | -43 | A" | 130 |
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.