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 | 3159 | 3032 | 60 | Ag | 2972 | |||
2 | Ag | 1526 | 1465 | 25 | Ag | 1440 | |||
3 | Ag | 1338 | 1284 | 29 | Ag | 1255 | |||
4 | Ag | 1092 | 1048 | -5 | Ag | 1053 | |||
5 | Ag | 688 | 660 | 0 | Ag | 660 | |||
6 | Ag | 194 | 186 | -4 | Ag | 190 | |||
7 | Au | 3248 | 3117 | 80 | Au | 3037 | |||
8 | Au | 1124 | 1078 | -9 | Au | 1087 | |||
9 | Au | 773 | 742 | -11 | Au | 753 | |||
10 | Au | 124 | 119 | 1 | Au | 118 | |||
11 | Bg | 3227 | 3096 | 83 | Bg | 3013 | |||
12 | Bg | 1312 | 1259 | 4 | Bg | 1255 | |||
13 | Bg | 978 | 938 | 5 | Bg | 933 | |||
14 | Bu | 3165 | 3038 | 64 | Bu | 2974 | |||
15 | Bu | 1521 | 1460 | 19 | Bu | 1441 | |||
16 | Bu | 1246 | 1195 | 9 | Bu | 1186 | |||
17 | Bu | 607 | 582 | -7 | Bu | 589 | |||
18 | Bu | 176 | 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.