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 | Ag | 3098 | 3066 | 48 | Ag | 3018 | |||
2 | Ag | 2985 | 2954 | 24 | Ag | 2930 | |||
3 | Ag | 1728 | 1710 | -9 | Ag | 1719 | |||
4 | Ag | 1423 | 1408 | -16 | Ag | 1424 | |||
5 | Ag | 1351 | 1337 | -29 | Ag | 1366 | |||
6 | Ag | 1234 | 1222 | -52 | Ag | 1274 | |||
7 | Ag | 979 | 969 | -35 | Ag | 1004 | |||
8 | Ag | 666 | 659 | -26 | Ag | 685 | |||
9 | Ag | 503 | 498 | -116 | Ag | 614 | |||
10 | Ag | 351 | 347 | -22 | Ag | 369 | |||
11 | Au | 3043 | 3012 | 22 | Au | 2990 | |||
12 | Au | 1420 | 1405 | -16 | Au | 1421 | |||
13 | Au | 920 | 910 | -201 | Au | 1111 | |||
14 | Au | 331 | 328 | -11 | Au | 339 | |||
15 | Au | 103 | 102 | ||||||
16 | Au | 49 | 49 | 1 | Au | 48 | |||
17 | Bg | 3043 | 3012 | 34 | Bg | 2978 | |||
18 | Bg | 1426 | 1411 | -13 | Bg | 1424 | |||
19 | Bg | 1032 | 1021 | -88 | Bg | 1109 | |||
20 | Bg | 607 | 600 | 62 | Bg | 538 | |||
21 | Bg | 96 | 95 | -145 | Bg | 240 | |||
22 | Bu | 3098 | 3066 | 55 | Bu | 3011 | |||
23 | Bu | 2985 | 2954 | 28 | Bu | 2926 | |||
24 | Bu | 1735 | 1717 | -1 | Bu | 1718 | |||
25 | Bu | 1425 | 1410 | -11 | Bu | 1421 | |||
26 | Bu | 1345 | 1331 | -22 | Bu | 1353 | |||
27 | Bu | 1103 | 1092 | -19 | Bu | 1111 | |||
28 | Bu | 887 | 878 | -49 | Bu | 927 | |||
29 | Bu | 526 | 521 | -13 | Bu | 534 | |||
30 | Bu | 230 | 228 | -22 | Bu | 250 |
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.