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 | 3151 | 2992 | 24 | Ag | 2968 | |||
2 | Ag | 3044 | 2891 | 35 | Ag | 2856 | |||
3 | Ag | 1542 | 1464 | 20 | Ag | 1444 | |||
4 | Ag | 1439 | 1366 | -31 | Ag | 1397 | |||
5 | Ag | 1335 | 1268 | -37 | Ag | 1305 | |||
6 | Ag | 1146 | 1088 | -40 | Ag | 1128 | |||
7 | Ag | 1020 | 968 | -47 | Ag | 1015 | |||
8 | Ag | 848 | 805 | -32 | Ag | 837 | |||
9 | Ag | 430 | 408 | -27 | Ag | 435 | |||
10 | Ag | 399 | 378 | -46 | Ag | 424 | |||
11 | Au | 3147 | 2989 | 19 | Au | 2970 | |||
12 | Au | 3039 | 2886 | 23 | Au | 2863 | |||
13 | Au | 1525 | 1448 | -1 | Au | 1449 | |||
14 | Au | 1402 | 1332 | -37 | Au | 1369 | |||
15 | Au | 1298 | 1233 | -23 | Au | 1256 | |||
16 | Au | 1126 | 1069 | -67 | Au | 1136 | |||
17 | Au | 1102 | 1046 | -40 | Au | 1086 | |||
18 | Au | 897 | 852 | -29 | Au | 881 | |||
19 | Au | 231 | 220 | -68 | Au | 288 | |||
20 | Bg | 3148 | 2989 | 21 | Bg | 2968 | |||
21 | Bg | 3049 | 2895 | 39 | Bg | 2856 | |||
22 | Bg | 1527 | 1450 | -9 | Bg | 1459 | |||
23 | Bg | 1384 | 1314 | -21 | Bg | 1335 | |||
24 | Bg | 1250 | 1187 | -30 | Bg | 1217 | |||
25 | Bg | 1111 | 1055 | -55 | Bg | 1110 | |||
26 | Bg | 879 | 835 | -18 | Bg | 853 | |||
27 | Bg | 467 | 444 | -46 | Bg | 490 | |||
28 | Bu | 3151 | 2992 | 22 | Bu | 2970 | |||
29 | Bu | 3053 | 2899 | 36 | Bu | 2863 | |||
30 | Bu | 1537 | 1459 | 2 | Bu | 1457 | |||
31 | Bu | 1444 | 1371 | -7 | Bu | 1378 | |||
32 | Bu | 1326 | 1259 | -32 | Bu | 1291 | |||
33 | Bu | 1082 | 1028 | -24 | Bu | 1052 | |||
34 | Bu | 857 | 814 | -75 | Bu | 889 | |||
35 | Bu | 589 | 559 | -51 | Bu | 610 | |||
36 | Bu | 269 | 255 | -19 | 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.