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 | A1 | 3366 | 3114 | 51 | A1 | 3063 | |||
2 | A1 | 3322 | 3073 | 30 | A1 | 3043 | |||
3 | A1 | 1594 | 1475 | -97 | A1 | 1572 | |||
4 | A1 | 1433 | 1325 | -89 | A1 | 1414 | |||
5 | A1 | 1188 | 1099 | -184 | A1 | 1283 | |||
6 | A1 | 1101 | 1019 | -141 | A1 | 1160 | |||
7 | A1 | 999 | 924 | -139 | A1 | 1063 | |||
8 | A1 | 867 | 802 | -162 | A1 | 964 | |||
9 | A1 | 640 | 592 | -27 | A1 | 619 | |||
10 | A2 | 997 | 922 | -14 | A2 | 936 | |||
11 | A2 | 907 | 840 | -23 | A2 | 863 | |||
12 | A2 | 717 | 664 | -87 | A2 | 751 | |||
13 | A2 | 329 | 305 | -116 | A2 | 421 | |||
14 | B1 | 945 | 874 | B1 | 760 reassinged to mode 15 | ||||
15 | B1 | 733 | 678 | -82 | B1 | 760 | 696 questionable | ||
16 | B1 | 320 | 296 | -74 | B1 | 370 | |||
17 | B2 | 3350 | 3100 | 25 | B2 | 3075 | |||
18 | B2 | 3318 | 3070 | 27 | B2 | 3043 | |||
19 | B2 | 1578 | 1460 | -105 | B2 | 1565 | |||
20 | B2 | 1422 | 1316 | -128 | B2 | 1444 | |||
21 | B2 | 1240 | 1147 | -92 | B2 | 1239 | |||
22 | B2 | 1058 | 979 | -73 | B2 | 1052 | |||
23 | B2 | 1020 | 943 | -66 | B2 | 1009 | |||
24 | B2 | 608 | 563 | -101 | B2 | 664 |
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.