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 | 3043 | 3015 | 47 | Ag | 2968 | |||
2 | Ag | 2930 | 2904 | 48 | Ag | 2856 | |||
3 | Ag | 1481 | 1467 | 23 | Ag | 1444 | |||
4 | Ag | 1386 | 1374 | -23 | Ag | 1397 | |||
5 | Ag | 1281 | 1269 | -36 | Ag | 1305 | |||
6 | Ag | 1097 | 1087 | -41 | Ag | 1128 | |||
7 | Ag | 973 | 964 | -51 | Ag | 1015 | |||
8 | Ag | 809 | 802 | -35 | Ag | 837 | |||
9 | Ag | 418 | 415 | -20 | Ag | 435 | |||
10 | Ag | 388 | 384 | -40 | Ag | 424 | |||
11 | Au | 3040 | 3013 | 43 | Au | 2970 | |||
12 | Au | 2924 | 2898 | 35 | Au | 2863 | |||
13 | Au | 1466 | 1452 | 3 | Au | 1449 | |||
14 | Au | 1346 | 1334 | -35 | Au | 1369 | |||
15 | Au | 1247 | 1236 | -20 | Au | 1256 | |||
16 | Au | 1058 | 1048 | -88 | Au | 1136 | |||
17 | Au | 1050 | 1040 | -46 | Au | 1086 | |||
18 | Au | 856 | 848 | -33 | Au | 881 | |||
19 | Au | 225 | 223 | -65 | Au | 288 | |||
20 | Bg | 3041 | 3013 | 45 | Bg | 2968 | |||
21 | Bg | 2935 | 2909 | 53 | Bg | 2856 | |||
22 | Bg | 1468 | 1455 | -4 | Bg | 1459 | |||
23 | Bg | 1324 | 1312 | -23 | Bg | 1335 | |||
24 | Bg | 1199 | 1188 | -29 | Bg | 1217 | |||
25 | Bg | 1038 | 1028 | -82 | Bg | 1110 | |||
26 | Bg | 841 | 833 | -20 | Bg | 853 | |||
27 | Bg | 448 | 444 | -46 | Bg | 490 | |||
28 | Bu | 3042 | 3015 | 45 | Bu | 2970 | |||
29 | Bu | 2940 | 2913 | 50 | Bu | 2863 | |||
30 | Bu | 1476 | 1462 | 5 | Bu | 1457 | |||
31 | Bu | 1386 | 1374 | -4 | Bu | 1378 | |||
32 | Bu | 1274 | 1262 | -29 | Bu | 1291 | |||
33 | Bu | 1040 | 1031 | -21 | Bu | 1052 | |||
34 | Bu | 816 | 808 | -81 | Bu | 889 | |||
35 | Bu | 564 | 559 | -51 | Bu | 610 | |||
36 | Bu | 262 | 259 | -15 | 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.