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 | 3162 | 3051 | 33 | Ag | 3018 | |||
2 | Ag | 3050 | 2943 | 13 | Ag | 2930 | |||
3 | Ag | 1807 | 1743 | 24 | Ag | 1719 | |||
4 | Ag | 1452 | 1401 | -23 | Ag | 1424 | |||
5 | Ag | 1389 | 1340 | -26 | Ag | 1366 | |||
6 | Ag | 1280 | 1235 | -39 | Ag | 1274 | |||
7 | Ag | 1010 | 975 | -29 | Ag | 1004 | |||
8 | Ag | 683 | 659 | -26 | Ag | 685 | |||
9 | Ag | 523 | 505 | -109 | Ag | 614 | |||
10 | Ag | 359 | 347 | -22 | Ag | 369 | |||
11 | Au | 3111 | 3002 | 12 | Au | 2990 | |||
12 | Au | 1458 | 1407 | -14 | Au | 1421 | |||
13 | Au | 956 | 922 | -189 | Au | 1111 | |||
14 | Au | 353 | 340 | 1 | Au | 339 | |||
15 | Au | 116 | 112 | ||||||
16 | Au | 52 | 51 | 3 | Au | 48 | |||
17 | Bg | 3111 | 3002 | 24 | Bg | 2978 | |||
18 | Bg | 1463 | 1412 | -12 | Bg | 1424 | |||
19 | Bg | 1073 | 1035 | -74 | Bg | 1109 | |||
20 | Bg | 628 | 606 | 68 | Bg | 538 | |||
21 | Bg | 109 | 105 | -135 | Bg | 240 | |||
22 | Bu | 3162 | 3052 | 41 | Bu | 3011 | |||
23 | Bu | 3050 | 2943 | 17 | Bu | 2926 | |||
24 | Bu | 1810 | 1747 | 29 | Bu | 1718 | |||
25 | Bu | 1453 | 1402 | -19 | Bu | 1421 | |||
26 | Bu | 1382 | 1334 | -19 | Bu | 1353 | |||
27 | Bu | 1132 | 1092 | -19 | Bu | 1111 | |||
28 | Bu | 905 | 874 | -53 | Bu | 927 | |||
29 | Bu | 538 | 519 | -15 | Bu | 534 | |||
30 | Bu | 237 | 229 | -21 | 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.