Vibrational Frequencies calculated at TPSSh/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3383 |
3267 |
29.67 |
65.08 |
0.34 |
0.51 |
2 |
A' |
1518 |
1466 |
94.68 |
0.92 |
0.75 |
0.86 |
3 |
A' |
1201 |
1160 |
151.39 |
7.84 |
0.60 |
0.75 |
4 |
A' |
1128 |
1089 |
177.32 |
3.26 |
0.32 |
0.48 |
5 |
A' |
829 |
801 |
70.21 |
11.84 |
0.12 |
0.22 |
6 |
A' |
574 |
554 |
0.22 |
7.44 |
0.52 |
0.68 |
7 |
A' |
472 |
456 |
12.19 |
2.69 |
0.73 |
0.84 |
8 |
A" |
653 |
631 |
12.49 |
0.08 |
0.75 |
0.86 |
9 |
A" |
481 |
464 |
141.49 |
7.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5119.3 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 4943.7 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at TPSSh/3-21G*
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