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' | 3684 | 3684 | 167 | A' | 3517 | |||
2 | A' | 3331 | 3331 | 188 | A' | 3143 | |||
3 | A' | 3307 | 3307 | 184 | A' | 3123 | |||
4 | A' | 3303 | 3303 | 193 | A' | 3110 | |||
5 | A' | 1548 | 1548 | 100 | A' | 1448 | |||
6 | A' | 1513 | 1513 | 109 | A' | 1404 | |||
7 | A' | 1466 | 1466 | 138 | A' | 1328 | |||
8 | A' | 1377 | 1377 | 112 | A' | 1265 | |||
9 | A' | 1293 | 1293 | 105 | A' | 1188 | |||
10 | A' | 1183 | 1183 | 85 | A' | 1098 | |||
11 | A' | 1162 | 1162 | 100 | A' | 1062 | |||
12 | A' | 1113 | 1113 | 100 | A' | 1013 | |||
13 | A' | 1092 | 1092 | 104 | A' | 988 | |||
14 | A' | 942 | 942 | 19 | A' | 923 | |||
15 | A' | 906 | 906 | 8 | A' | 898 | |||
16 | A" | 747 | 747 | -84 | A" | 831 | |||
17 | A" | 702 | 702 | -56 | A" | 758 | |||
18 | A" | 663 | 663 | -11 | A" | 674 | |||
19 | A" | 634 | 634 | -29 | A" | 663 | |||
20 | A" | 547 | 547 | -74 | A" | 621 | |||
21 | A" | 262 | 262 | -277 | A" | 539 |
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.