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 | 3261 | 3106 | 26 | A | 3080 | A1 | ||
2 | A | 3187 | 3035 | 23 | A | 3012 | A1 | ||
3 | A | 3168 | 3017 | 5 | A | 3012 | A1 | ||
4 | A | 3047 | 2902 | 2 | A | 2900 | A1 | ||
5 | A | 1747 | 1664 | 20 | A | 1644 | A1 | ||
6 | A | 1482 | 1411 | -22 | A | 1433 | A1 | ||
7 | A | 1455 | 1385 | -28 | A | 1413 | A1 | ||
8 | A | 1327 | 1264 | -31 | A | 1295 | A1 | ||
9 | A | 1276 | 1215 | -48 | A | 1263 | A2 | ||
10 | A | 1100 | 1048 | -72 | A | 1120 | A1 | ||
11 | A | 1026 | 977 | -18 | A | 995 | A2 | ||
12 | A | 952 | 906 | -12 | A | 918 | A2 | ||
13 | A | 922 | 878 | 2 | A | 876 | A1 | ||
14 | A | 678 | 646 | 84 | A | 562 | A2 | ||
15 | A | 382 | 364 | -57 | A | 421 | A1 | ||
16 | A | 289 | 275 | 138 | A | 137 | A2 | ||
17 | A | 75 | 71 | -31 | A | 102 | A1 | ||
18 | B | 3261 | 3106 | 26 | B | 3080 | B1 | ||
19 | B | 3186 | 3034 | 22 | B | 3012 | B1 | ||
20 | B | 3168 | 3017 | 5 | B | 3012 | B1 | ||
21 | B | 3097 | 2949 | -33 | B | 2982 | B2 | ||
22 | B | 1736 | 1653 | 13 | B | 1640 | B1 | ||
23 | B | 1465 | 1395 | -18 | B | 1413 | B1 | ||
24 | B | 1343 | 1279 | -35 | B | 1314 | B1 | ||
25 | B | 1313 | 1251 | -29 | B | 1280 | B1 | ||
26 | B | 1181 | 1124 | 64 | B | 1060 | B1 | ||
27 | B | 1031 | 982 | -13 | B | 995 | B1 | ||
28 | B | 982 | 935 | -60 | B | 995 | B2 | ||
29 | B | 947 | 902 | -18 | B | 920 | B2 | ||
30 | B | 902 | 859 | 99 | B | 760 | B2 | ||
31 | B | 605 | 576 | -145 | B | 721 | B2 | ||
32 | B | 460 | 438 | 17 | B | 421 | B1 | ||
33 | B | 95 | 91 | -240 | 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.