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 | 3043 | 3009 | 37 | Ag | 2972 | |||
2 | Ag | 1439 | 1423 | -17 | Ag | 1440 | |||
3 | Ag | 1239 | 1225 | -30 | Ag | 1255 | |||
4 | Ag | 1051 | 1039 | -14 | Ag | 1053 | |||
5 | Ag | 631 | 624 | -36 | Ag | 660 | |||
6 | Ag | 181 | 179 | -11 | Ag | 190 | |||
7 | Au | 3128 | 3093 | 56 | Au | 3037 | |||
8 | Au | 1064 | 1052 | -35 | Au | 1087 | |||
9 | Au | 744 | 735 | -18 | Au | 753 | |||
10 | Au | 102 | 100 | -18 | Au | 118 | |||
11 | Bg | 3104 | 3070 | 57 | Bg | 3013 | |||
12 | Bg | 1246 | 1232 | -23 | Bg | 1255 | |||
13 | Bg | 911 | 901 | -32 | Bg | 933 | |||
14 | Bu | 3052 | 3018 | 44 | Bu | 2974 | |||
15 | Bu | 1434 | 1418 | -23 | Bu | 1441 | |||
16 | Bu | 1172 | 1159 | -27 | Bu | 1186 | |||
17 | Bu | 567 | 560 | -29 | Bu | 589 | |||
18 | Bu | 171 | 169 | -24 | Bu | 193 |
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.