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 | 3146 | 3126 | 46 | A | 3080 | A1 | ||
2 | A | 3075 | 3055 | 43 | A | 3012 | A1 | ||
3 | A | 3066 | 3046 | 34 | A | 3012 | A1 | ||
4 | A | 2954 | 2934 | 34 | A | 2900 | A1 | ||
5 | A | 1662 | 1651 | 7 | A | 1644 | A1 | ||
6 | A | 1493 | 1483 | 50 | A | 1433 | A1 | ||
7 | A | 1469 | 1459 | 46 | A | 1413 | A1 | ||
8 | A | 1323 | 1314 | 19 | A | 1295 | A1 | ||
9 | A | 1267 | 1259 | -4 | A | 1263 | A2 | ||
10 | A | 1081 | 1073 | -47 | A | 1120 | A1 | ||
11 | A | 1010 | 1004 | 9 | A | 995 | A2 | ||
12 | A | 923 | 917 | -1 | A | 918 | A2 | ||
13 | A | 891 | 885 | 9 | A | 876 | A1 | ||
14 | A | 660 | 655 | 93 | A | 562 | A2 | ||
15 | A | 369 | 367 | -54 | A | 421 | A1 | ||
16 | A | 304 | 302 | 165 | A | 137 | A2 | ||
17 | A | 82 | 82 | -20 | A | 102 | A1 | ||
18 | A | 3146 | 3126 | 46 | B | 3080 | B1 | ||
19 | A | 3075 | 3055 | 43 | B | 3012 | B1 | ||
20 | A | 3066 | 3046 | 34 | B | 3012 | B1 | ||
21 | A | 2992 | 2972 | -10 | B | 2982 | B2 | ||
22 | A | 1643 | 1633 | -7 | B | 1640 | B1 | ||
23 | A | 1460 | 1451 | 38 | B | 1413 | B1 | ||
24 | A | 1326 | 1318 | 4 | B | 1314 | B1 | ||
25 | A | 1308 | 1300 | 20 | B | 1280 | B1 | ||
26 | A | 1151 | 1144 | 84 | B | 1060 | B1 | ||
27 | A | 1009 | 1002 | 7 | B | 995 | B1 | ||
28 | A | 925 | 919 | -76 | B | 995 | B2 | ||
29 | A | 921 | 915 | -5 | B | 920 | B2 | ||
30 | A | 891 | 885 | 125 | B | 760 | B2 | ||
31 | A | 596 | 592 | -129 | B | 721 | B2 | ||
32 | A | 452 | 449 | 28 | B | 421 | B1 | ||
33 | A | 96 | 96 | -235 | B | 331 | B2 |
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.