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 | 3349 | 3014 | -4 | Ag | 3018 | |||
2 | Ag | 3229 | 2906 | -24 | Ag | 2930 | |||
3 | Ag | 1914 | 1722 | 3 | Ag | 1719 | |||
4 | Ag | 1615 | 1453 | 29 | Ag | 1424 | |||
5 | Ag | 1571 | 1414 | 48 | Ag | 1366 | |||
6 | Ag | 1430 | 1287 | 13 | Ag | 1274 | |||
7 | Ag | 1136 | 1023 | 19 | Ag | 1004 | |||
8 | Ag | 752 | 676 | -9 | Ag | 685 | |||
9 | Ag | 583 | 525 | -89 | Ag | 614 | |||
10 | Ag | 389 | 350 | -19 | Ag | 369 | |||
11 | Au | 3312 | 2981 | -9 | Au | 2990 | |||
12 | Au | 1618 | 1456 | 35 | Au | 1421 | |||
13 | Au | 1111 | 1000 | -111 | Au | 1111 | |||
14 | Au | 404 | 364 | 25 | Au | 339 | |||
15 | Au | 123 | 111 | ||||||
16 | Au | 56 | 50 | 2 | Au | 48 | |||
17 | Bg | 3312 | 2980 | 2 | Bg | 2978 | |||
18 | Bg | 1621 | 1459 | 35 | Bg | 1424 | |||
19 | Bg | 1209 | 1088 | -21 | Bg | 1109 | |||
20 | Bg | 698 | 628 | 90 | Bg | 538 | |||
21 | Bg | 120 | 108 | -132 | Bg | 240 | |||
22 | Bu | 3350 | 3015 | 4 | Bu | 3011 | |||
23 | Bu | 3228 | 2905 | -21 | Bu | 2926 | |||
24 | Bu | 1875 | 1688 | -30 | Bu | 1718 | |||
25 | Bu | 1617 | 1455 | 34 | Bu | 1421 | |||
26 | Bu | 1568 | 1411 | 58 | Bu | 1353 | |||
27 | Bu | 1260 | 1134 | 23 | Bu | 1111 | |||
28 | Bu | 1021 | 919 | -8 | Bu | 927 | |||
29 | Bu | 585 | 527 | -7 | Bu | 534 | |||
30 | Bu | 259 | 233 | -17 | 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.