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 | 3302 | 3050 | 32 | Ag | 3018 | |||
2 | Ag | 3189 | 2946 | 16 | Ag | 2930 | |||
3 | Ag | 1954 | 1805 | 86 | Ag | 1719 | |||
4 | Ag | 1560 | 1441 | 17 | Ag | 1424 | |||
5 | Ag | 1512 | 1396 | 30 | Ag | 1366 | |||
6 | Ag | 1398 | 1291 | 17 | Ag | 1274 | |||
7 | Ag | 1085 | 1003 | -1 | Ag | 1004 | |||
8 | Ag | 742 | 685 | 0 | Ag | 685 | |||
9 | Ag | 563 | 520 | -94 | Ag | 614 | |||
10 | Ag | 383 | 353 | -16 | Ag | 369 | |||
11 | Au | 3263 | 3014 | 24 | Au | 2990 | |||
12 | Au | 1562 | 1442 | 21 | Au | 1421 | |||
13 | Au | 1036 | 957 | -154 | Au | 1111 | |||
14 | Au | 374 | 346 | 7 | Au | 339 | |||
15 | Au | 132 | 122 | ||||||
16 | Au | 59 | 54 | 6 | Au | 48 | |||
17 | Bg | 3263 | 3014 | 36 | Bg | 2978 | |||
18 | Bg | 1565 | 1445 | 21 | Bg | 1424 | |||
19 | Bg | 1141 | 1054 | -55 | Bg | 1109 | |||
20 | Bg | 658 | 607 | 69 | Bg | 538 | |||
21 | Bg | 133 | 122 | -118 | Bg | 240 | |||
22 | Bu | 3302 | 3050 | 39 | Bu | 3011 | |||
23 | Bu | 3189 | 2945 | 19 | Bu | 2926 | |||
24 | Bu | 1936 | 1788 | 70 | Bu | 1718 | |||
25 | Bu | 1560 | 1441 | 20 | Bu | 1421 | |||
26 | Bu | 1498 | 1384 | 31 | Bu | 1353 | |||
27 | Bu | 1211 | 1119 | 8 | Bu | 1111 | |||
28 | Bu | 983 | 908 | -19 | Bu | 927 | |||
29 | Bu | 571 | 527 | -7 | Bu | 534 | |||
30 | Bu | 252 | 233 | -17 | 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.