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 | 3136 | 3017 | 49 | Ag | 2968 | |||
2 | Ag | 3024 | 2909 | 53 | Ag | 2856 | |||
3 | Ag | 1530 | 1471 | 27 | Ag | 1444 | |||
4 | Ag | 1422 | 1368 | -29 | Ag | 1397 | |||
5 | Ag | 1320 | 1270 | -35 | Ag | 1305 | |||
6 | Ag | 1156 | 1112 | -16 | Ag | 1128 | |||
7 | Ag | 1017 | 979 | -36 | Ag | 1015 | |||
8 | Ag | 817 | 786 | -51 | Ag | 837 | |||
9 | Ag | 431 | 415 | -20 | Ag | 435 | |||
10 | Ag | 400 | 385 | -39 | Ag | 424 | |||
11 | Au | 3133 | 3014 | 44 | Au | 2970 | |||
12 | Au | 3018 | 2903 | 40 | Au | 2863 | |||
13 | Au | 1517 | 1460 | 11 | Au | 1449 | |||
14 | Au | 1396 | 1343 | -26 | Au | 1369 | |||
15 | Au | 1282 | 1233 | -23 | Au | 1256 | |||
16 | Au | 1119 | 1077 | -59 | Au | 1136 | |||
17 | Au | 1089 | 1047 | -39 | Au | 1086 | |||
18 | Au | 896 | 862 | -19 | Au | 881 | |||
19 | Au | 238 | 229 | -59 | Au | 288 | |||
20 | Bg | 3134 | 3015 | 47 | Bg | 2968 | |||
21 | Bg | 3028 | 2913 | 57 | Bg | 2856 | |||
22 | Bg | 1520 | 1462 | 3 | Bg | 1459 | |||
23 | Bg | 1383 | 1331 | -4 | Bg | 1335 | |||
24 | Bg | 1232 | 1185 | -32 | Bg | 1217 | |||
25 | Bg | 1086 | 1045 | -65 | Bg | 1110 | |||
26 | Bg | 863 | 831 | -22 | Bg | 853 | |||
27 | Bg | 480 | 462 | -28 | Bg | 490 | |||
28 | Bu | 3136 | 3017 | 47 | Bu | 2970 | |||
29 | Bu | 3033 | 2918 | 55 | Bu | 2863 | |||
30 | Bu | 1528 | 1470 | 13 | Bu | 1457 | |||
31 | Bu | 1430 | 1376 | -2 | Bu | 1378 | |||
32 | Bu | 1308 | 1258 | -33 | Bu | 1291 | |||
33 | Bu | 1065 | 1025 | -27 | Bu | 1052 | |||
34 | Bu | 822 | 791 | -98 | Bu | 889 | |||
35 | Bu | 609 | 586 | -24 | Bu | 610 | |||
36 | Bu | 258 | 248 | -26 | 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.