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 | 3112 | 3080 | 62 | Ag | 3018 | |||
2 | Ag | 2990 | 2959 | 29 | Ag | 2930 | |||
3 | Ag | 1738 | 1720 | 1 | Ag | 1719 | |||
4 | Ag | 1398 | 1384 | -40 | Ag | 1424 | |||
5 | Ag | 1330 | 1316 | -50 | Ag | 1366 | |||
6 | Ag | 1237 | 1224 | -50 | Ag | 1274 | |||
7 | Ag | 970 | 960 | -44 | Ag | 1004 | |||
8 | Ag | 666 | 659 | -26 | Ag | 685 | |||
9 | Ag | 503 | 498 | -116 | Ag | 614 | |||
10 | Ag | 348 | 344 | -25 | Ag | 369 | |||
11 | Au | 3057 | 3025 | 35 | Au | 2990 | |||
12 | Au | 1402 | 1387 | -34 | Au | 1421 | |||
13 | Au | 905 | 896 | -215 | Au | 1111 | |||
14 | Au | 331 | 328 | -11 | Au | 339 | |||
15 | Au | 105 | 104 | ||||||
16 | Au | 44 | 44 | -4 | Au | 48 | |||
17 | Bg | 3057 | 3026 | 48 | Bg | 2978 | |||
18 | Bg | 1408 | 1393 | -31 | Bg | 1424 | |||
19 | Bg | 1026 | 1015 | -94 | Bg | 1109 | |||
20 | Bg | 603 | 597 | 59 | Bg | 538 | |||
21 | Bg | 92 | 91 | -149 | Bg | 240 | |||
22 | Bu | 3112 | 3080 | 69 | Bu | 3011 | |||
23 | Bu | 2990 | 2959 | 33 | Bu | 2926 | |||
24 | Bu | 1747 | 1729 | 11 | Bu | 1718 | |||
25 | Bu | 1399 | 1384 | -37 | Bu | 1421 | |||
26 | Bu | 1322 | 1308 | -45 | Bu | 1353 | |||
27 | Bu | 1095 | 1084 | -27 | Bu | 1111 | |||
28 | Bu | 878 | 869 | -58 | Bu | 927 | |||
29 | Bu | 517 | 511 | -23 | Bu | 534 | |||
30 | Bu | 228 | 225 | -25 | 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.