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 | 3316 | 3011 | -7 | Ag | 3018 | |||
2 | Ag | 3203 | 2909 | -21 | Ag | 2930 | |||
3 | Ag | 2030 | 1843 | 124 | Ag | 1719 | |||
4 | Ag | 1557 | 1413 | -11 | Ag | 1424 | |||
5 | Ag | 1526 | 1386 | 20 | Ag | 1366 | |||
6 | Ag | 1415 | 1285 | 11 | Ag | 1274 | |||
7 | Ag | 1102 | 1001 | -3 | Ag | 1004 | |||
8 | Ag | 752 | 683 | -2 | Ag | 685 | |||
9 | Ag | 578 | 525 | -89 | Ag | 614 | |||
10 | Ag | 390 | 354 | -15 | Ag | 369 | |||
11 | Au | 3280 | 2978 | -12 | Au | 2990 | |||
12 | Au | 1564 | 1420 | -1 | Au | 1421 | |||
13 | Au | 1051 | 955 | -156 | Au | 1111 | |||
14 | Au | 394 | 358 | 19 | Au | 339 | |||
15 | Au | 141 | 128 | ||||||
16 | Au | 64 | 58 | 10 | Au | 48 | |||
17 | Bg | 3280 | 2978 | -0 | Bg | 2978 | |||
18 | Bg | 1568 | 1424 | -0 | Bg | 1424 | |||
19 | Bg | 1176 | 1068 | -41 | Bg | 1109 | |||
20 | Bg | 683 | 621 | 83 | Bg | 538 | |||
21 | Bg | 140 | 127 | -113 | Bg | 240 | |||
22 | Bu | 3316 | 3011 | 0 | Bu | 3011 | |||
23 | Bu | 3203 | 2908 | -18 | Bu | 2926 | |||
24 | Bu | 2003 | 1819 | 101 | Bu | 1718 | |||
25 | Bu | 1556 | 1413 | -8 | Bu | 1421 | |||
26 | Bu | 1505 | 1367 | 14 | Bu | 1353 | |||
27 | Bu | 1227 | 1114 | 3 | Bu | 1111 | |||
28 | Bu | 989 | 898 | -29 | Bu | 927 | |||
29 | Bu | 586 | 532 | -2 | Bu | 534 | |||
30 | Bu | 260 | 236 | -14 | Bu | 250 |
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.