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' | 207 | 205 | -2915 | A' | 3120 | |||
2 | A' | 519 | 515 | -2537 | A' | 3052 | |||
3 | A' | 739 | 733 | -2311 | A' | 3044 | |||
4 | A' | 793 | 786 | -1478 | A' | 2264 | |||
5 | A' | 948 | 940 | -528 | A' | 1468 | |||
6 | A' | 1023 | 1015 | -329 | A' | 1344 | |||
7 | A' | 1102 | 1093 | -102 | A' | 1195 | |||
8 | A' | 1190 | 1180 | 55 | A' | 1125 | |||
9 | A' | 1336 | 1325 | 276 | A' | 1049 | |||
10 | A' | 1449 | 1437 | 496 | A' | 941 | |||
11 | A' | 2257 | 2239 | 1431 | A' | 808 | |||
12 | A' | 3077 | 3052 | 2316 | A' | 736 | |||
13 | A' | 3094 | 3068 | 2541 | A' | 527 | |||
14 | A' | 3171 | 3145 | 2923 | A' | 222 | |||
15 | A" | 209 | 207 | -2887 | A" | 3094 | |||
16 | A" | 537 | 533 | -2507 | A" | 3040 | |||
17 | A" | 806 | 799 | -643 | A" | 1442 | |||
18 | A" | 871 | 864 | -316 | A" | 1180 | |||
19 | A" | 1045 | 1037 | -33 | A" | 1070 | |||
20 | A" | 1070 | 1061 | -27 | A" | 1088 | |||
21 | A" | 1161 | 1152 | 272 | A" | 880 | |||
22 | A" | 1420 | 1408 | 587 | A" | 821 | |||
23 | A" | 3075 | 3050 | 2507 | A" | 543 | |||
24 | A" | 3157 | 3131 | 2909 | A" | 222 |
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.