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 | 3341 | 3122 | 42 | A | 3080 | A1 | ||
2 | A | 3246 | 3033 | 21 | A | 3012 | A1 | ||
3 | A | 3234 | 3022 | 10 | A | 3012 | A1 | ||
4 | A | 3110 | 2906 | 6 | A | 2900 | A1 | ||
5 | A | 1742 | 1628 | -16 | A | 1644 | A1 | ||
6 | A | 1531 | 1430 | -3 | A | 1433 | A1 | ||
7 | A | 1496 | 1398 | -15 | A | 1413 | A1 | ||
8 | A | 1347 | 1259 | -36 | A | 1295 | A1 | ||
9 | A | 1296 | 1211 | -52 | A | 1263 | A2 | ||
10 | A | 1109 | 1037 | -83 | A | 1120 | A1 | ||
11 | A | 1045 | 977 | -18 | A | 995 | A2 | ||
12 | A | 942 | 880 | -38 | A | 918 | A2 | ||
13 | A | 937 | 875 | -1 | A | 876 | A1 | ||
14 | A | 691 | 645 | 83 | A | 562 | A2 | ||
15 | A | 376 | 351 | -70 | A | 421 | A1 | ||
16 | A | 306 | 286 | 149 | A | 137 | A2 | ||
17 | A | 87 | 81 | -21 | A | 102 | A1 | ||
18 | A | 3341 | 3122 | 42 | B | 3080 | B1 | ||
19 | A | 3246 | 3033 | 21 | B | 3012 | B1 | ||
20 | A | 3234 | 3022 | 10 | B | 3012 | B1 | ||
21 | A | 3169 | 2961 | -21 | B | 2982 | B2 | ||
22 | A | 1733 | 1619 | -21 | B | 1640 | B1 | ||
23 | A | 1501 | 1402 | -11 | B | 1413 | B1 | ||
24 | A | 1359 | 1270 | -44 | B | 1314 | B1 | ||
25 | A | 1332 | 1245 | -35 | B | 1280 | B1 | ||
26 | A | 1206 | 1127 | 67 | B | 1060 | B1 | ||
27 | A | 1047 | 978 | -17 | B | 995 | B1 | ||
28 | A | 1000 | 935 | -60 | B | 995 | B2 | ||
29 | A | 936 | 875 | -45 | B | 920 | B2 | ||
30 | A | 916 | 856 | 96 | B | 760 | B2 | ||
31 | A | 618 | 577 | -144 | B | 721 | B2 | ||
32 | A | 459 | 429 | 8 | B | 421 | B1 | ||
33 | A | 99 | 93 | -238 | 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.