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 | 3131 | 3032 | 64 | Ag | 2968 | |||
2 | Ag | 3022 | 2927 | 71 | Ag | 2856 | |||
3 | Ag | 1494 | 1446 | 2 | Ag | 1444 | |||
4 | Ag | 1399 | 1355 | -42 | Ag | 1397 | |||
5 | Ag | 1298 | 1257 | -48 | Ag | 1305 | |||
6 | Ag | 1137 | 1101 | -27 | Ag | 1128 | |||
7 | Ag | 1010 | 978 | -37 | Ag | 1015 | |||
8 | Ag | 803 | 778 | -59 | Ag | 837 | |||
9 | Ag | 421 | 407 | -28 | Ag | 435 | |||
10 | Ag | 386 | 374 | -50 | Ag | 424 | |||
11 | Au | 3124 | 3025 | 55 | Au | 2970 | |||
12 | Au | 3018 | 2922 | 59 | Au | 2863 | |||
13 | Au | 1483 | 1436 | -13 | Au | 1449 | |||
14 | Au | 1375 | 1332 | -37 | Au | 1369 | |||
15 | Au | 1252 | 1212 | -44 | Au | 1256 | |||
16 | Au | 1107 | 1072 | -64 | Au | 1136 | |||
17 | Au | 1088 | 1054 | -32 | Au | 1086 | |||
18 | Au | 885 | 857 | -24 | Au | 881 | |||
19 | Au | 228 | 221 | -67 | Au | 288 | |||
20 | Bg | 3129 | 3030 | 62 | Bg | 2968 | |||
21 | Bg | 3025 | 2929 | 73 | Bg | 2856 | |||
22 | Bg | 1481 | 1434 | -25 | Bg | 1459 | |||
23 | Bg | 1358 | 1315 | -20 | Bg | 1335 | |||
24 | Bg | 1208 | 1170 | -47 | Bg | 1217 | |||
25 | Bg | 1085 | 1051 | -59 | Bg | 1110 | |||
26 | Bg | 851 | 824 | -29 | Bg | 853 | |||
27 | Bg | 466 | 452 | -38 | Bg | 490 | |||
28 | Bu | 3135 | 3036 | 66 | Bu | 2970 | |||
29 | Bu | 3028 | 2933 | 70 | Bu | 2863 | |||
30 | Bu | 1488 | 1441 | -16 | Bu | 1457 | |||
31 | Bu | 1402 | 1358 | -20 | Bu | 1378 | |||
32 | Bu | 1284 | 1243 | -48 | Bu | 1291 | |||
33 | Bu | 1041 | 1009 | -43 | Bu | 1052 | |||
34 | Bu | 819 | 793 | -96 | Bu | 889 | |||
35 | Bu | 589 | 570 | -40 | Bu | 610 | |||
36 | Bu | 253 | 245 | -29 | 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.