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 | 3163 | 3069 | 51 | Ag | 3018 | |||
2 | Ag | 3045 | 2955 | 25 | Ag | 2930 | |||
3 | Ag | 1773 | 1720 | 1 | Ag | 1719 | |||
4 | Ag | 1428 | 1386 | -38 | Ag | 1424 | |||
5 | Ag | 1377 | 1337 | -29 | Ag | 1366 | |||
6 | Ag | 1278 | 1240 | -34 | Ag | 1274 | |||
7 | Ag | 1005 | 975 | -29 | Ag | 1004 | |||
8 | Ag | 688 | 667 | -18 | Ag | 685 | |||
9 | Ag | 520 | 505 | -109 | Ag | 614 | |||
10 | Ag | 360 | 349 | -20 | Ag | 369 | |||
11 | Au | 3108 | 3016 | 26 | Au | 2990 | |||
12 | Au | 1432 | 1389 | -32 | Au | 1421 | |||
13 | Au | 943 | 916 | -195 | Au | 1111 | |||
14 | Au | 351 | 341 | 2 | Au | 339 | |||
15 | Au | 122 | 118 | ||||||
16 | Au | 46 | 45 | -3 | Au | 48 | |||
17 | Bg | 3108 | 3016 | 38 | Bg | 2978 | |||
18 | Bg | 1437 | 1395 | -29 | Bg | 1424 | |||
19 | Bg | 1057 | 1026 | -83 | Bg | 1109 | |||
20 | Bg | 619 | 601 | 63 | Bg | 538 | |||
21 | Bg | 118 | 115 | -125 | Bg | 240 | |||
22 | Bu | 3163 | 3070 | 59 | Bu | 3011 | |||
23 | Bu | 3045 | 2955 | 29 | Bu | 2926 | |||
24 | Bu | 1772 | 1720 | 2 | Bu | 1718 | |||
25 | Bu | 1429 | 1386 | -35 | Bu | 1421 | |||
26 | Bu | 1367 | 1326 | -27 | Bu | 1353 | |||
27 | Bu | 1129 | 1096 | -15 | Bu | 1111 | |||
28 | Bu | 912 | 885 | -42 | Bu | 927 | |||
29 | Bu | 542 | 526 | -8 | Bu | 534 | |||
30 | Bu | 238 | 231 | -19 | 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.