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 | 3081 | 3086 | 68 | Ag | 3018 | |||
2 | Ag | 2966 | 2971 | 41 | Ag | 2930 | |||
3 | Ag | 1702 | 1704 | -15 | Ag | 1719 | |||
4 | Ag | 1383 | 1385 | -39 | Ag | 1424 | |||
5 | Ag | 1327 | 1330 | -36 | Ag | 1366 | |||
6 | Ag | 1223 | 1225 | -49 | Ag | 1274 | |||
7 | Ag | 969 | 971 | -33 | Ag | 1004 | |||
8 | Ag | 655 | 656 | -29 | Ag | 685 | |||
9 | Ag | 500 | 500 | -114 | Ag | 614 | |||
10 | Ag | 352 | 352 | -17 | Ag | 369 | |||
11 | Au | 3023 | 3028 | 38 | Au | 2990 | |||
12 | Au | 1386 | 1388 | -33 | Au | 1421 | |||
13 | Au | 912 | 913 | -198 | Au | 1111 | |||
14 | Au | 336 | 336 | -3 | Au | 339 | |||
15 | Au | 110 | 111 | ||||||
16 | Au | 49 | 49 | 1 | Au | 48 | |||
17 | Bg | 3023 | 3028 | 50 | Bg | 2978 | |||
18 | Bg | 1392 | 1394 | -30 | Bg | 1424 | |||
19 | Bg | 1022 | 1023 | -86 | Bg | 1109 | |||
20 | Bg | 607 | 608 | 70 | Bg | 538 | |||
21 | Bg | 98 | 98 | -142 | Bg | 240 | |||
22 | Bu | 3082 | 3087 | 76 | Bu | 3011 | |||
23 | Bu | 2966 | 2971 | 45 | Bu | 2926 | |||
24 | Bu | 1708 | 1710 | -8 | Bu | 1718 | |||
25 | Bu | 1384 | 1386 | -35 | Bu | 1421 | |||
26 | Bu | 1322 | 1324 | -29 | Bu | 1353 | |||
27 | Bu | 1091 | 1093 | -18 | Bu | 1111 | |||
28 | Bu | 872 | 873 | -54 | Bu | 927 | |||
29 | Bu | 522 | 523 | -11 | Bu | 534 | |||
30 | Bu | 234 | 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.