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' | 3509 | 3106 | 125 | A' | 2981 | |||
2 | A' | 3341 | 2957 | 53 | A' | 2904 | |||
3 | A' | 3338 | 2954 | 59 | A' | 2895 | |||
4 | A' | 3183 | 2817 | 8 | A' | 2809 | |||
5 | A' | 1875 | 1660 | -83 | A' | 1743 | |||
6 | A' | 1689 | 1494 | 34 | A' | 1460 | |||
7 | A' | 1649 | 1459 | 43 | A' | 1416 | |||
8 | A' | 1578 | 1397 | 7 | A' | 1390 | |||
9 | A' | 1491 | 1319 | -57 | A' | 1376 | |||
10 | A' | 1467 | 1298 | -37 | A' | 1335 | |||
11 | A' | 1194 | 1057 | -36 | A' | 1093 | |||
12 | A' | 1090 | 965 | -28 | A' | 993 | |||
13 | A' | 902 | 799 | -49 | A' | 848 | |||
14 | A' | 671 | 594 | -74 | A' | 668 | |||
15 | A' | 236 | 209 | -62 | A' | 271 | |||
16 | A" | 3512 | 3108 | 116 | A" | 2992 | |||
17 | A" | 3440 | 3045 | 103 | A" | 2942 | |||
18 | A" | 1683 | 1489 | 38 | A" | 1451 | |||
19 | A" | 1382 | 1223 | -27 | A" | 1250 | |||
20 | A" | 1194 | 1057 | -61 | A" | 1118 | |||
21 | A" | 924 | 818 | -74 | A" | 892 | |||
22 | A" | 735 | 650 | -10 | A" | 660 | |||
23 | A" | 207 | 184 | -36 | A" | 220 | |||
24 | A" | 95 | 84 | -51 | 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.