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 | 3565 | 3414 | -149 | A | 3563 | |||
2 | A | 1124 | 1077 | -139 | A | 1216 | |||
3 | A | 890 | 852 | -284 | A | 1136 | |||
4 | A | 631 | 604 | -228 | A | 831 | |||
5 | A | 363 | 348 | -200 | A | 548 | |||
6 | A | 290 | 278 | -144 | A | 422 | |||
7 | A | 223 | 214 | -165 | A | 379 | |||
8 | A | 149 | 143 | -81 | A | 224 | |||
9 | B | 3561 | 3411 | -156 | B | 3567 | |||
10 | B | 1206 | 1155 | -297 | B | 1452 | |||
11 | B | 986 | 944 | -213 | B | 1157 | |||
12 | B | 694 | 665 | -217 | B | 882 | |||
13 | B | 344 | 329 | -229 | B | 558 | |||
14 | B | 324 | 311 | -195 | B | 506 | |||
15 | B | 185 | 177 | -111 | B | 288 |
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.