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 | 3185 | 3134 | 49 | Ag | 3085 | |||
2 | Ag | 3087 | 3038 | -16 | Ag | 3054 | |||
3 | Ag | 3074 | 3025 | -29 | Ag | 3054 | |||
4 | Ag | 3060 | 3011 | 22 | Ag | 2989 | |||
5 | Ag | 1680 | 1653 | 26 | Ag | 1627 | |||
6 | Ag | 1618 | 1592 | 13 | Ag | 1579 | |||
7 | Ag | 1372 | 1350 | -50 | Ag | 1400 | |||
8 | Ag | 1264 | 1244 | -44 | Ag | 1288 | |||
9 | Ag | 1259 | 1239 | 19 | Ag | 1220 | |||
10 | Ag | 1196 | 1177 | -15 | Ag | 1192 | |||
11 | Ag | 911 | 896 | -38 | Ag | 934 | |||
12 | Ag | 441 | 434 | -10 | Ag | 444 | |||
13 | Ag | 331 | 326 | -29 | Ag | 355 | |||
14 | Au | 1027 | 1011 | -2 | Au | 1013 | |||
15 | Au | 936 | 921 | -20 | Au | 941 | |||
16 | Au | 881 | 867 | -34 | Au | 901 | |||
17 | Au | 696 | 685 | 2 | Au | 683 | |||
18 | Au | 261 | 256 | Au | |||||
19 | Au | 102 | 100 | 10 | Au | 90 | |||
20 | Bg | 994 | 978 | -10 | Bg | 988 | |||
21 | Bg | 898 | 884 | -44 | Bg | 928 | |||
22 | Bg | 873 | 859 | -13 | Bg | 872 | |||
23 | Bg | 609 | 599 | Bg | |||||
24 | Bg | 237 | 233 | 16 | Bg | 217 | |||
25 | Bu | 3185 | 3134 | 35 | Bu | 3099 | |||
26 | Bu | 3087 | 3038 | -7 | Bu | 3045 | |||
27 | Bu | 3075 | 3026 | 7 | Bu | 3019 | |||
28 | Bu | 3063 | 3014 | 61 | Bu | 2953 | |||
29 | Bu | 1673 | 1647 | 18 | Bu | 1629 | |||
30 | Bu | 1401 | 1379 | -53 | Bu | 1432 | |||
31 | Bu | 1269 | 1249 | -46 | Bu | 1295 | |||
32 | Bu | 1217 | 1197 | -58 | Bu | 1255 | |||
33 | Bu | 1157 | 1138 | -48 | Bu | 1186 | |||
34 | Bu | 951 | 935 | -28 | Bu | 963 | |||
35 | Bu | 518 | 509 | -81 | Bu | 590 | |||
36 | Bu | 136 | 134 | -36 | Bu | 170 |
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.