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 | 3000 | 3005 | 37 | Ag | 2968 | |||
2 | Ag | 2874 | 2878 | 22 | Ag | 2856 | |||
3 | Ag | 1417 | 1420 | -24 | Ag | 1444 | |||
4 | Ag | 1361 | 1364 | -33 | Ag | 1397 | |||
5 | Ag | 1274 | 1276 | -29 | Ag | 1305 | |||
6 | Ag | 1097 | 1099 | -29 | Ag | 1128 | |||
7 | Ag | 975 | 976 | -39 | Ag | 1015 | |||
8 | Ag | 808 | 809 | -28 | Ag | 837 | |||
9 | Ag | 424 | 425 | -10 | Ag | 435 | |||
10 | Ag | 405 | 405 | -19 | Ag | 424 | |||
11 | Au | 2999 | 3003 | 33 | Au | 2970 | |||
12 | Au | 2864 | 2869 | 6 | Au | 2863 | |||
13 | Au | 1403 | 1406 | -43 | Au | 1449 | |||
14 | Au | 1333 | 1335 | -34 | Au | 1369 | |||
15 | Au | 1228 | 1230 | -26 | Au | 1256 | |||
16 | Au | 1072 | 1074 | -62 | Au | 1136 | |||
17 | Au | 1060 | 1061 | -25 | Au | 1086 | |||
18 | Au | 858 | 859 | -22 | Au | 881 | |||
19 | Au | 237 | 237 | -51 | Au | 288 | |||
20 | Bg | 2998 | 3002 | 34 | Bg | 2968 | |||
21 | Bg | 2875 | 2880 | 24 | Bg | 2856 | |||
22 | Bg | 1403 | 1405 | -54 | Bg | 1459 | |||
23 | Bg | 1302 | 1304 | -31 | Bg | 1335 | |||
24 | Bg | 1184 | 1186 | -31 | Bg | 1217 | |||
25 | Bg | 1060 | 1061 | -49 | Bg | 1110 | |||
26 | Bg | 829 | 830 | -23 | Bg | 853 | |||
27 | Bg | 475 | 476 | -14 | Bg | 490 | |||
28 | Bu | 2998 | 3003 | 33 | Bu | 2970 | |||
29 | Bu | 2882 | 2887 | 24 | Bu | 2863 | |||
30 | Bu | 1413 | 1415 | -42 | Bu | 1457 | |||
31 | Bu | 1354 | 1356 | -22 | Bu | 1378 | |||
32 | Bu | 1262 | 1264 | -27 | Bu | 1291 | |||
33 | Bu | 1026 | 1028 | -24 | Bu | 1052 | |||
34 | Bu | 842 | 844 | -45 | Bu | 889 | |||
35 | Bu | 591 | 592 | -18 | Bu | 610 | |||
36 | Bu | 261 | 261 | -13 | Bu | 274 |
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.