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 | A1 | 2966 | 2960 | 25 | A1 | 2935 | |||
2 | A1 | 2264 | 2260 | -15 | A1 | 2275 | |||
3 | A1 | 1378 | 1376 | -19 | A1 | 1395 | |||
4 | A1 | 866 | 864 | -26 | A1 | 890 | |||
5 | A1 | 553 | 552 | -30 | A1 | 582 | |||
6 | A1 | 137 | 137 | -30 | A1 | 167 | |||
7 | A2 | 1187 | 1185 | -35 | A2 | 1220 | |||
8 | A2 | 342 | 341 | -26 | A2 | 367 | |||
9 | B1 | 3004 | 2998 | 30 | B1 | 2968 | |||
10 | B1 | 894 | 893 | -40 | B1 | 933 | |||
11 | B1 | 313 | 312 | -25 | B1 | 337 | |||
12 | B2 | 2257 | 2253 | -22 | B2 | 2275 | |||
13 | B2 | 1268 | 1266 | -52 | B2 | 1318 | |||
14 | B2 | 948 | 946 | -36 | B2 | 982 | |||
15 | B2 | 342 | 341 | -25 | B2 | 366 |
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.