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 | 3424 | 3023 | 55 | Ag | 2968 | |||
2 | Ag | 3283 | 2899 | 43 | Ag | 2856 | |||
3 | Ag | 1637 | 1445 | 1 | Ag | 1444 | |||
4 | Ag | 1511 | 1334 | -63 | Ag | 1397 | |||
5 | Ag | 1396 | 1232 | -73 | Ag | 1305 | |||
6 | Ag | 1186 | 1048 | -80 | Ag | 1128 | |||
7 | Ag | 1086 | 959 | -56 | Ag | 1015 | |||
8 | Ag | 898 | 793 | -44 | Ag | 837 | |||
9 | Ag | 479 | 423 | -12 | Ag | 435 | |||
10 | Ag | 399 | 352 | -72 | Ag | 424 | |||
11 | Au | 3423 | 3022 | 52 | Au | 2970 | |||
12 | Au | 3284 | 2900 | 37 | Au | 2863 | |||
13 | Au | 1630 | 1439 | -10 | Au | 1449 | |||
14 | Au | 1479 | 1306 | -63 | Au | 1369 | |||
15 | Au | 1330 | 1175 | -81 | Au | 1256 | |||
16 | Au | 1224 | 1081 | -55 | Au | 1136 | |||
17 | Au | 1141 | 1008 | -78 | Au | 1086 | |||
18 | Au | 951 | 840 | -41 | Au | 881 | |||
19 | Au | 227 | 201 | -87 | Au | 288 | |||
20 | Bg | 3426 | 3025 | 57 | Bg | 2968 | |||
21 | Bg | 3290 | 2905 | 49 | Bg | 2856 | |||
22 | Bg | 1626 | 1436 | -23 | Bg | 1459 | |||
23 | Bg | 1429 | 1262 | -73 | Bg | 1335 | |||
24 | Bg | 1287 | 1137 | -80 | Bg | 1217 | |||
25 | Bg | 1224 | 1081 | -29 | Bg | 1110 | |||
26 | Bg | 915 | 808 | -45 | Bg | 853 | |||
27 | Bg | 472 | 417 | -73 | Bg | 490 | |||
28 | Bu | 3427 | 3026 | 56 | Bu | 2970 | |||
29 | Bu | 3289 | 2904 | 41 | Bu | 2863 | |||
30 | Bu | 1630 | 1439 | -18 | Bu | 1457 | |||
31 | Bu | 1510 | 1334 | -44 | Bu | 1378 | |||
32 | Bu | 1370 | 1210 | -81 | Bu | 1291 | |||
33 | Bu | 1110 | 980 | -72 | Bu | 1052 | |||
34 | Bu | 963 | 850 | -39 | Bu | 889 | |||
35 | Bu | 609 | 538 | -72 | Bu | 610 | |||
36 | Bu | 287 | 253 | -21 | 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.