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 | 3201 | 3035 | 17 | Ag | 3018 | |||
2 | Ag | 3103 | 2941 | 11 | Ag | 2930 | |||
3 | Ag | 1644 | 1558 | -161 | Ag | 1719 | |||
4 | Ag | 1550 | 1469 | 45 | Ag | 1424 | |||
5 | Ag | 1474 | 1397 | 31 | Ag | 1366 | |||
6 | Ag | 1267 | 1201 | -73 | Ag | 1274 | |||
7 | Ag | 1032 | 978 | -26 | Ag | 1004 | |||
8 | Ag | 661 | 626 | -59 | Ag | 685 | |||
9 | Ag | 545 | 516 | -98 | Ag | 614 | |||
10 | Ag | 374 | 354 | -15 | Ag | 369 | |||
11 | Au | 3171 | 3006 | 16 | Au | 2990 | |||
12 | Au | 1573 | 1491 | 70 | Au | 1421 | |||
13 | Au | 1043 | 989 | -122 | Au | 1111 | |||
14 | Au | 388 | 367 | 28 | Au | 339 | |||
15 | Au | 126 | 120 | ||||||
16 | Au | 74 | 70 | 22 | Au | 48 | |||
17 | Bg | 3171 | 3006 | 28 | Bg | 2978 | |||
18 | Bg | 1576 | 1494 | 70 | Bg | 1424 | |||
19 | Bg | 1132 | 1073 | -36 | Bg | 1109 | |||
20 | Bg | 677 | 642 | 104 | Bg | 538 | |||
21 | Bg | 99 | 94 | -146 | Bg | 240 | |||
22 | Bu | 3201 | 3035 | 24 | Bu | 3011 | |||
23 | Bu | 3103 | 2941 | 15 | Bu | 2926 | |||
24 | Bu | 1633 | 1548 | -170 | Bu | 1718 | |||
25 | Bu | 1554 | 1473 | 52 | Bu | 1421 | |||
26 | Bu | 1473 | 1397 | 44 | Bu | 1353 | |||
27 | Bu | 1166 | 1106 | -5 | Bu | 1111 | |||
28 | Bu | 914 | 866 | -61 | Bu | 927 | |||
29 | Bu | 533 | 506 | -28 | Bu | 534 | |||
30 | Bu | 245 | 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.