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' | 195 | 183 | -2777 | A' | 2960 | |||
2 | A' | 244 | 228 | -2732 | A' | 2960 | |||
3 | A' | 629 | 588 | -858 | A' | 1446 | |||
4 | A' | 716 | 670 | -774 | A' | 1444 | |||
5 | A' | 1113 | 1041 | -243 | A' | 1284 | |||
6 | A' | 1307 | 1222 | 19 | A' | 1203 | |||
7 | A' | 1392 | 1302 | 250 | A' | 1052 | |||
8 | A' | 1565 | 1463 | 737 | A' | 726 | |||
9 | A' | 1571 | 1469 | 839 | A' | 630 | |||
10 | A' | 3191 | 2984 | 2733 | A' | 251 | |||
11 | A' | 3195 | 2988 | 2786 | A' | 202 | |||
12 | A" | 110 | 103 | -2907 | A" | 3010 | |||
13 | A" | 797 | 746 | -2264 | A" | 3010 | |||
14 | A" | 1004 | 939 | -320 | A" | 1259 | |||
15 | A" | 1175 | 1099 | -12 | A" | 1111 | |||
16 | A" | 1362 | 1274 | 313 | A" | 961 | |||
17 | A" | 3256 | 3045 | 2282 | A" | 763 | |||
18 | A" | 3278 | 3066 | 2943 | A" | 123 |
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.