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' | 3080 | 2937 | -44 | A' | 2981 | |||
2 | A' | 3003 | 2863 | -41 | A' | 2904 | |||
3 | A' | 2959 | 2821 | -74 | A' | 2895 | |||
4 | A' | 2792 | 2662 | -147 | A' | 2809 | |||
5 | A' | 1685 | 1606 | -137 | A' | 1743 | |||
6 | A' | 1517 | 1446 | -14 | A' | 1460 | |||
7 | A' | 1452 | 1385 | -31 | A' | 1416 | |||
8 | A' | 1419 | 1353 | -37 | A' | 1390 | |||
9 | A' | 1393 | 1328 | -48 | A' | 1376 | |||
10 | A' | 1314 | 1253 | -82 | A' | 1335 | |||
11 | A' | 1090 | 1039 | -54 | A' | 1093 | |||
12 | A' | 999 | 952 | -41 | A' | 993 | |||
13 | A' | 836 | 797 | -51 | A' | 848 | |||
14 | A' | 666 | 635 | -33 | A' | 668 | |||
15 | A' | 260 | 248 | -23 | A' | 271 | |||
16 | A" | 3076 | 2933 | -59 | A" | 2992 | |||
17 | A" | 2987 | 2848 | -94 | A" | 2942 | |||
18 | A" | 1517 | 1446 | -5 | A" | 1451 | |||
19 | A" | 1275 | 1215 | -35 | A" | 1250 | |||
20 | A" | 1130 | 1077 | -41 | A" | 1118 | |||
21 | A" | 905 | 863 | -29 | A" | 892 | |||
22 | A" | 674 | 642 | -18 | A" | 660 | |||
23 | A" | 235 | 224 | 4 | A" | 220 | |||
24 | A" | 108 | 103 | -32 | A" | 135 |
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.