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 | A1g | 1400 | 1353 | -67 | A1g | 1420 | |||
2 | A1g | 799 | 773 | -36 | A1g | 809 | |||
3 | A1g | 343 | 332 | -17 | A1g | 349 | |||
4 | A1u | 54 | 52 | -16 | A1u | 68 | |||
5 | A2u | 1109 | 1072 | -45 | A2u | 1117 | |||
6 | A2u | 706 | 682 | -32 | A2u | 714 | |||
7 | Eg | 1218 | 1177 | -60 | Eg | 1237 | |||
8 | Eg | 608 | 588 | -32 | Eg | 620 | |||
9 | Eg | 375 | 362 | -18 | Eg | 380 | |||
10 | Eu | 1231 | 1190 | -61 | Eu | 1251 | |||
11 | Eu | 516 | 498 | -24 | Eu | 523 | |||
12 | Eu | 213 | 206 | -10 | Eu | 216 |
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.