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 | 3093 | 3073 | 55 | Ag | 3018 | |||
2 | Ag | 2990 | 2970 | 40 | Ag | 2930 | |||
3 | Ag | 1655 | 1644 | -75 | Ag | 1719 | |||
4 | Ag | 1474 | 1465 | 41 | Ag | 1424 | |||
5 | Ag | 1397 | 1388 | 22 | Ag | 1366 | |||
6 | Ag | 1192 | 1184 | -90 | Ag | 1274 | |||
7 | Ag | 983 | 976 | -28 | Ag | 1004 | |||
8 | Ag | 629 | 625 | -60 | Ag | 685 | |||
9 | Ag | 516 | 513 | -101 | Ag | 614 | |||
10 | Ag | 361 | 359 | -10 | Ag | 369 | |||
11 | Au | 3035 | 3015 | 25 | Au | 2990 | |||
12 | Au | 1492 | 1482 | 61 | Au | 1421 | |||
13 | Au | 975 | 969 | -142 | Au | 1111 | |||
14 | Au | 368 | 366 | 27 | Au | 339 | |||
15 | Au | 115 | 114 | ||||||
16 | Au | 42i | 42i | -90 | Au | 48 | |||
17 | Bg | 3035 | 3015 | 37 | Bg | 2978 | |||
18 | Bg | 1498 | 1488 | 64 | Bg | 1424 | |||
19 | Bg | 1074 | 1067 | -42 | Bg | 1109 | |||
20 | Bg | 655 | 651 | 113 | Bg | 538 | |||
21 | Bg | 22i | 22i | -262 | Bg | 240 | |||
22 | Bu | 3094 | 3073 | 62 | Bu | 3011 | |||
23 | Bu | 2990 | 2970 | 44 | Bu | 2926 | |||
24 | Bu | 1656 | 1645 | -73 | Bu | 1718 | |||
25 | Bu | 1478 | 1469 | 48 | Bu | 1421 | |||
26 | Bu | 1396 | 1387 | 34 | Bu | 1353 | |||
27 | Bu | 1112 | 1105 | -6 | Bu | 1111 | |||
28 | Bu | 866 | 861 | -66 | Bu | 927 | |||
29 | Bu | 514 | 511 | -23 | Bu | 534 | |||
30 | Bu | 241 | 240 | -10 | 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.