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 | A' | 3167 | 2803 | -199 | A' | 3002 | |||
2 | A' | 1418 | 1255 | -137 | A' | 1392 | |||
3 | A' | 1287 | 1139 | -171 | A' | 1310 | |||
4 | A' | 1175 | 1040 | -159 | A' | 1199 | |||
5 | A' | 1149 | 1017 | -125 | A' | 1142 | |||
6 | A' | 810 | 717 | -151 | A' | 868 | |||
7 | A' | 663 | 586 | -141 | A' | 727 | |||
8 | A' | 528 | 467 | -111 | A' | 578 | |||
9 | A' | 456 | 404 | -119 | A' | 523 | |||
10 | A' | 305 | 270 | -94 | A' | 364 | |||
11 | A' | 195 | 172 | -78 | A' | 250 | |||
12 | A" | 1443 | 1277 | -81 | A" | 1358 | |||
13 | A" | 1310 | 1159 | -66 | A" | 1225 | |||
14 | A" | 1228 | 1087 | -59 | A" | 1146 | |||
15 | A" | 519 | 460 | -132 | A" | 592 | |||
16 | A" | 356 | 315 | -105 | A" | 420 | |||
17 | A" | 156 | 138 | -70 | A" | 208 | |||
18 | A" | 24 | 21 | -54 | A" | 75 |
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.