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' | 3127 | 3007 | ||||||
2 | A' | 3055 | 2937 | ||||||
3 | A' | 3044 | 2927 | ||||||
4 | A' | 3036 | 2919 | ||||||
5 | A' | 1511 | 1453 | ||||||
6 | A' | 1499 | 1441 | ||||||
7 | A' | 1485 | 1428 | ||||||
8 | A' | 1421 | 1366 | ||||||
9 | A' | 1408 | 1353 | ||||||
10 | A' | 1328 | 1277 | -185 | A" | 1462 | |||
11 | A' | 1145 | 1101 | ||||||
12 | A' | 1082 | 1040 | ||||||
13 | A' | 1053 | 1013 | -378 | A' | 1391 | |||
14 | A' | 908 | 873 | ||||||
15 | A' | 454 | 436 | -865 | A" | 1301 | |||
16 | A' | 266 | 256 | -997 | A" | 1253 | |||
17 | A" | 3118 | 2998 | ||||||
18 | A" | 3096 | 2977 | 1867 | A' | 1110 | |||
19 | A" | 3074 | 2956 | 1925 | A' | 1031 | |||
20 | A" | 1494 | 1436 | 385 | A' | 1051 | |||
21 | A" | 1316 | 1265 | 381 | A' | 884 | |||
22 | A" | 1268 | 1219 | 329 | A" | 890 | |||
23 | A" | 1188 | 1142 | ||||||
24 | A" | 892 | 857 | 407 | A' | 450 | |||
25 | A" | 759 | 730 | 460 | A' | 270 | |||
26 | A" | 228 | 219 | 9 | A" | 210 | |||
27 | A" | 125 | 120 | -9 | A" | 129 |
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.