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 | 3130 | 3003 | 35 | Ag | 2968 | |||
2 | Ag | 3022 | 2900 | 44 | Ag | 2856 | |||
3 | Ag | 1533 | 1470 | 26 | Ag | 1444 | |||
4 | Ag | 1430 | 1372 | -25 | Ag | 1397 | |||
5 | Ag | 1325 | 1272 | -33 | Ag | 1305 | |||
6 | Ag | 1138 | 1091 | -37 | Ag | 1128 | |||
7 | Ag | 1008 | 968 | -47 | Ag | 1015 | |||
8 | Ag | 838 | 804 | -33 | Ag | 837 | |||
9 | Ag | 427 | 409 | -26 | Ag | 435 | |||
10 | Ag | 395 | 379 | -45 | Ag | 424 | |||
11 | Au | 3126 | 2999 | 29 | Au | 2970 | |||
12 | Au | 3017 | 2895 | 32 | Au | 2863 | |||
13 | Au | 1517 | 1455 | 6 | Au | 1449 | |||
14 | Au | 1393 | 1337 | -32 | Au | 1369 | |||
15 | Au | 1290 | 1237 | -19 | Au | 1256 | |||
16 | Au | 1110 | 1065 | -71 | Au | 1136 | |||
17 | Au | 1094 | 1050 | -36 | Au | 1086 | |||
18 | Au | 888 | 852 | -29 | Au | 881 | |||
19 | Au | 230 | 221 | -67 | Au | 288 | |||
20 | Bg | 3127 | 3000 | 32 | Bg | 2968 | |||
21 | Bg | 3027 | 2904 | 48 | Bg | 2856 | |||
22 | Bg | 1519 | 1457 | -2 | Bg | 1459 | |||
23 | Bg | 1374 | 1319 | -16 | Bg | 1335 | |||
24 | Bg | 1242 | 1191 | -26 | Bg | 1217 | |||
25 | Bg | 1096 | 1051 | -59 | Bg | 1110 | |||
26 | Bg | 872 | 837 | -16 | Bg | 853 | |||
27 | Bg | 465 | 446 | -44 | Bg | 490 | |||
28 | Bu | 3130 | 3002 | 32 | Bu | 2970 | |||
29 | Bu | 3032 | 2909 | 46 | Bu | 2863 | |||
30 | Bu | 1528 | 1466 | 9 | Bu | 1457 | |||
31 | Bu | 1435 | 1377 | -1 | Bu | 1378 | |||
32 | Bu | 1316 | 1263 | -28 | Bu | 1291 | |||
33 | Bu | 1074 | 1031 | -21 | Bu | 1052 | |||
34 | Bu | 847 | 813 | -76 | Bu | 889 | |||
35 | Bu | 585 | 561 | -49 | Bu | 610 | |||
36 | Bu | 265 | 254 | -20 | 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.