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 | 3050 | 3015 | 43 | Ag | 2972 | |||
2 | Ag | 1445 | 1429 | -11 | Ag | 1440 | |||
3 | Ag | 1253 | 1239 | -16 | Ag | 1255 | |||
4 | Ag | 1055 | 1043 | -10 | Ag | 1053 | |||
5 | Ag | 646 | 639 | -21 | Ag | 660 | |||
6 | Ag | 186 | 184 | -6 | Ag | 190 | |||
7 | Au | 3137 | 3101 | 64 | Au | 3037 | |||
8 | Au | 1080 | 1068 | -19 | Au | 1087 | |||
9 | Au | 748 | 739 | -14 | Au | 753 | |||
10 | Au | 127 | 126 | 8 | Au | 118 | |||
11 | Bg | 3114 | 3079 | 66 | Bg | 3013 | |||
12 | Bg | 1253 | 1238 | -17 | Bg | 1255 | |||
13 | Bg | 927 | 916 | -17 | Bg | 933 | |||
14 | Bu | 3058 | 3023 | 49 | Bu | 2974 | |||
15 | Bu | 1440 | 1423 | -18 | Bu | 1441 | |||
16 | Bu | 1179 | 1166 | -20 | Bu | 1186 | |||
17 | Bu | 579 | 572 | -17 | Bu | 589 | |||
18 | Bu | 168 | 166 | -27 | 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.