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 | 3142 | 3033 | 65 | Ag | 2968 | |||
2 | Ag | 3033 | 2928 | 72 | Ag | 2856 | |||
3 | Ag | 1517 | 1465 | 21 | Ag | 1444 | |||
4 | Ag | 1409 | 1360 | -37 | Ag | 1397 | |||
5 | Ag | 1298 | 1253 | -52 | Ag | 1305 | |||
6 | Ag | 1152 | 1112 | -16 | Ag | 1128 | |||
7 | Ag | 1003 | 968 | -47 | Ag | 1015 | |||
8 | Ag | 776 | 749 | -88 | Ag | 837 | |||
9 | Ag | 412 | 398 | -37 | Ag | 435 | |||
10 | Ag | 390 | 376 | -48 | Ag | 424 | |||
11 | Au | 3140 | 3031 | 61 | Au | 2970 | |||
12 | Au | 3031 | 2926 | 63 | Au | 2863 | |||
13 | Au | 1508 | 1456 | 7 | Au | 1449 | |||
14 | Au | 1384 | 1336 | -33 | Au | 1369 | |||
15 | Au | 1252 | 1209 | -47 | Au | 1256 | |||
16 | Au | 1111 | 1072 | -64 | Au | 1136 | |||
17 | Au | 1071 | 1034 | -52 | Au | 1086 | |||
18 | Au | 872 | 842 | -39 | Au | 881 | |||
19 | Au | 233 | 225 | -63 | Au | 288 | |||
20 | Bg | 3144 | 3035 | 67 | Bg | 2968 | |||
21 | Bg | 3035 | 2929 | 73 | Bg | 2856 | |||
22 | Bg | 1506 | 1453 | -6 | Bg | 1459 | |||
23 | Bg | 1368 | 1320 | -15 | Bg | 1335 | |||
24 | Bg | 1200 | 1159 | -58 | Bg | 1217 | |||
25 | Bg | 1067 | 1030 | -80 | Bg | 1110 | |||
26 | Bg | 847 | 818 | -35 | Bg | 853 | |||
27 | Bg | 461 | 445 | -45 | Bg | 490 | |||
28 | Bu | 3146 | 3037 | 67 | Bu | 2970 | |||
29 | Bu | 3036 | 2930 | 67 | Bu | 2863 | |||
30 | Bu | 1512 | 1459 | 2 | Bu | 1457 | |||
31 | Bu | 1417 | 1368 | -10 | Bu | 1378 | |||
32 | Bu | 1278 | 1233 | -58 | Bu | 1291 | |||
33 | Bu | 1042 | 1006 | -46 | Bu | 1052 | |||
34 | Bu | 782 | 755 | -134 | Bu | 889 | |||
35 | Bu | 588 | 567 | -43 | Bu | 610 | |||
36 | Bu | 257 | 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.