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 | 3075 | 3058 | 101 | Ag | 2957 | |||
2 | Ag | 1499 | 1491 | 46 | Ag | 1445 | |||
3 | Ag | 1269 | 1262 | -42 | Ag | 1304 | |||
4 | Ag | 1023 | 1018 | -34 | Ag | 1052 | |||
5 | Ag | 628 | 624 | -130 | Ag | 754 | |||
6 | Ag | 266 | 265 | -35 | Ag | 300 | |||
7 | Au | 3168 | 3150 | 145 | Au | 3005 | |||
8 | Au | 1091 | 1085 | -38 | Au | 1123 | |||
9 | Au | 775 | 771 | -2 | Au | 773 | |||
10 | Au | 108 | 108 | -15 | Au | 123 | |||
11 | Bg | 3142 | 3125 | 120 | Bg | 3005 | |||
12 | Bg | 1284 | 1277 | 13 | Bg | 1264 | |||
13 | Bg | 936 | 931 | -58 | Bg | 989 | |||
14 | Bu | 3084 | 3067 | 84 | Bu | 2983 | |||
15 | Bu | 1500 | 1492 | 31 | Bu | 1461 | |||
16 | Bu | 1211 | 1205 | -27 | Bu | 1232 | |||
17 | Bu | 602 | 599 | -129 | Bu | 728 | |||
18 | Bu | 195 | 194 | -28 | Bu | 222 |
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.