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' | 3170 | 3059 | 26 | A' | 3033 | |||
2 | A' | 3076 | 2968 | 14 | A' | 2954 | |||
3 | A' | 1553 | 1499 | 46 | A' | 1453 | |||
4 | A' | 1457 | 1406 | -2 | A' | 1408 | |||
5 | A' | 1162 | 1122 | -61 | A' | 1183 | |||
6 | A' | 1095 | 1057 | -60 | A' | 1117 | |||
7 | A' | 874 | 843 | -59 | A' | 902 | |||
8 | A' | 447 | 431 | -51 | A' | 482 | |||
9 | A" | 3164 | 3053 | 33 | A" | 3020 | |||
10 | A" | 1539 | 1485 | 44 | A" | 1441 | |||
11 | A" | 1112 | 1073 | ||||||
12 | A" | 134 | 129 | -41 | A" | 170 |
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.