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' | 3472 | 3331 | -1 | A' | 3332 | |||
2 | A' | 3137 | 3010 | 22 | A' | 2988 | |||
3 | A' | 3059 | 2935 | A' | |||||
4 | A' | 3047 | 2923 | A' | |||||
5 | A' | 2188 | 2099 | -17 | A' | 2116 | |||
6 | A' | 1547 | 1484 | 14 | A' | 1470 | |||
7 | A' | 1527 | 1465 | 19 | A' | 1446 | |||
8 | A' | 1454 | 1395 | 10 | A' | 1385 | |||
9 | A' | 1382 | 1326 | 4 | A' | 1322 | |||
10 | A' | 1113 | 1067 | -3 | A' | 1070 | |||
11 | A' | 1048 | 1005 | -3 | A' | 1008 | |||
12 | A' | 856 | 821 | -19 | A' | 840 | |||
13 | A' | 542 | 520 | -114 | A' | 634 | |||
14 | A' | 450 | 432 | -77 | A' | 509 | |||
15 | A' | 168 | 161 | -35 | A' | 197 | |||
16 | A" | 3146 | 3018 | 30 | A" | 2988 | |||
17 | A" | 3084 | 2958 | 19 | A" | 2939 | |||
18 | A" | 1538 | 1476 | 14 | A" | 1462 | |||
19 | A" | 1312 | 1258 | -3 | A" | 1261 | |||
20 | A" | 1129 | 1083 | -7 | A" | 1090 | |||
21 | A" | 799 | 767 | -15 | A" | 782 | |||
22 | A" | 508 | 487 | -143 | A" | 630 | |||
23 | A" | 312 | 300 | -44 | A" | 344 | |||
24 | A" | 202 | 193 | -19 | A" | 213 |
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.