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 | 3003 | 2986 | 18 | Ag | 2968 | |||
2 | Ag | 2886 | 2870 | 14 | Ag | 2856 | |||
3 | Ag | 1448 | 1440 | -4 | Ag | 1444 | |||
4 | Ag | 1374 | 1367 | -30 | Ag | 1397 | |||
5 | Ag | 1287 | 1279 | -26 | Ag | 1305 | |||
6 | Ag | 1110 | 1104 | -24 | Ag | 1128 | |||
7 | Ag | 973 | 968 | -47 | Ag | 1015 | |||
8 | Ag | 811 | 806 | -31 | Ag | 837 | |||
9 | Ag | 427 | 424 | -11 | Ag | 435 | |||
10 | Ag | 399 | 397 | -27 | Ag | 424 | |||
11 | Au | 3001 | 2985 | 15 | Au | 2970 | |||
12 | Au | 2877 | 2861 | -2 | Au | 2863 | |||
13 | Au | 1435 | 1427 | -22 | Au | 1449 | |||
14 | Au | 1347 | 1340 | -29 | Au | 1369 | |||
15 | Au | 1239 | 1232 | -24 | Au | 1256 | |||
16 | Au | 1078 | 1072 | -64 | Au | 1136 | |||
17 | Au | 1069 | 1063 | -23 | Au | 1086 | |||
18 | Au | 857 | 852 | -29 | Au | 881 | |||
19 | Au | 236 | 235 | -53 | Au | 288 | |||
20 | Bg | 3001 | 2984 | 16 | Bg | 2968 | |||
21 | Bg | 2889 | 2873 | 17 | Bg | 2856 | |||
22 | Bg | 1435 | 1427 | -32 | Bg | 1459 | |||
23 | Bg | 1322 | 1314 | -21 | Bg | 1335 | |||
24 | Bg | 1198 | 1191 | -26 | Bg | 1217 | |||
25 | Bg | 1067 | 1061 | -49 | Bg | 1110 | |||
26 | Bg | 833 | 829 | -24 | Bg | 853 | |||
27 | Bg | 472 | 470 | -20 | Bg | 490 | |||
28 | Bu | 3002 | 2985 | 15 | Bu | 2970 | |||
29 | Bu | 2895 | 2879 | 16 | Bu | 2863 | |||
30 | Bu | 1442 | 1434 | -23 | Bu | 1457 | |||
31 | Bu | 1372 | 1364 | -14 | Bu | 1378 | |||
32 | Bu | 1278 | 1271 | -20 | Bu | 1291 | |||
33 | Bu | 1032 | 1026 | -26 | Bu | 1052 | |||
34 | Bu | 844 | 839 | -50 | Bu | 889 | |||
35 | Bu | 589 | 585 | -25 | Bu | 610 | |||
36 | Bu | 257 | 256 | -18 | 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.