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 | 3134 | 3020 | 2 | Ag | 3018 | |||
2 | Ag | 3030 | 2920 | -10 | Ag | 2930 | |||
3 | Ag | 1682 | 1621 | -98 | Ag | 1719 | |||
4 | Ag | 1521 | 1466 | 42 | Ag | 1424 | |||
5 | Ag | 1460 | 1407 | 41 | Ag | 1366 | |||
6 | Ag | 1320 | 1272 | -2 | Ag | 1274 | |||
7 | Ag | 1049 | 1011 | 7 | Ag | 1004 | |||
8 | Ag | 692 | 667 | -18 | Ag | 685 | |||
9 | Ag | 536 | 516 | -98 | Ag | 614 | |||
10 | Ag | 369 | 356 | -13 | Ag | 369 | |||
11 | Au | 3099 | 2987 | -3 | Au | 2990 | |||
12 | Au | 1520 | 1465 | 44 | Au | 1421 | |||
13 | Au | 1026 | 988 | -123 | Au | 1111 | |||
14 | Au | 356 | 343 | 4 | Au | 339 | |||
15 | Au | 120 | 115 | ||||||
16 | Au | 60 | 58 | 10 | Au | 48 | |||
17 | Bg | 3099 | 2986 | 8 | Bg | 2978 | |||
18 | Bg | 1522 | 1467 | 43 | Bg | 1424 | |||
19 | Bg | 1099 | 1059 | -50 | Bg | 1109 | |||
20 | Bg | 619 | 596 | 58 | Bg | 538 | |||
21 | Bg | 120 | 115 | -125 | Bg | 240 | |||
22 | Bu | 3134 | 3020 | 9 | Bu | 3011 | |||
23 | Bu | 3030 | 2920 | -6 | Bu | 2926 | |||
24 | Bu | 1657 | 1597 | -121 | Bu | 1718 | |||
25 | Bu | 1523 | 1468 | 47 | Bu | 1421 | |||
26 | Bu | 1460 | 1406 | 53 | Bu | 1353 | |||
27 | Bu | 1174 | 1131 | 20 | Bu | 1111 | |||
28 | Bu | 946 | 912 | -15 | Bu | 927 | |||
29 | Bu | 548 | 528 | -6 | Bu | 534 | |||
30 | Bu | 243 | 234 | -16 | 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.