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' | 3619 | 3155 | 41 | A' | 3114 | |||
2 | A' | 3514 | 3064 | 32 | A' | 3032 | |||
3 | A' | 3461 | 3017 | 19 | A' | 2998 | |||
4 | A' | 3321 | 2895 | -53 | A' | 2948 | |||
5 | A' | 1822 | 1588 | -65 | A' | 1653 | |||
6 | A' | 1712 | 1493 | 25 | A' | 1468 | |||
7 | A' | 1584 | 1381 | -36 | A' | 1417 | |||
8 | A' | 1559 | 1359 | -30 | A' | 1389 | |||
9 | A' | 1416 | 1234 | -59 | A' | 1293 | |||
10 | A' | 1279 | 1116 | -2 | A' | 1118 | |||
11 | A' | 1106 | 964 | -9 | A' | 973 | |||
12 | A' | 973 | 848 | -57 | A' | 905 | |||
13 | A' | 617 | 538 | -66 | A' | 604 | |||
14 | A' | 243 | 212 | -56 | A' | 268 | |||
15 | A" | 3418 | 2981 | 21 | A" | 2960 | |||
16 | A" | 1361 | 1187 | -66 | A" | 1253 | |||
17 | A" | 1131 | 986 | -46 | A" | 1032 | |||
18 | A" | 1117 | 974 | -22 | A" | 996 | |||
19 | A" | 999 | 871 | -57 | A" | 928 | |||
20 | A" | 585 | 510 | -39 | A" | 549 | |||
21 | A" | 124 | 109 | -55 | A" | 164 |
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.