Vibrational Frequencies calculated at CBS-Q
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 |
3322 |
3322 |
9.60 |
62.94 |
0.75 |
0.86 |
2 |
A |
3304 |
3304 |
8.03 |
89.15 |
0.75 |
0.86 |
3 |
A |
3213 |
3213 |
25.99 |
118.93 |
0.02 |
0.04 |
4 |
A |
2892 |
2892 |
17.44 |
166.24 |
0.35 |
0.52 |
5 |
A |
1616 |
1616 |
8.52 |
13.16 |
0.73 |
0.84 |
6 |
A |
1600 |
1600 |
7.84 |
18.77 |
0.75 |
0.86 |
7 |
A |
1500 |
1500 |
9.26 |
1.18 |
0.47 |
0.64 |
8 |
A |
1083 |
1083 |
10.50 |
5.10 |
0.48 |
0.65 |
9 |
A |
1075 |
1075 |
1.81 |
5.17 |
0.75 |
0.86 |
10 |
A |
1004 |
1004 |
11.57 |
21.45 |
0.72 |
0.83 |
11 |
A |
766 |
766 |
2.00 |
20.19 |
0.40 |
0.58 |
12 |
A |
561 |
561 |
1.01 |
35.71 |
0.27 |
0.42 |
13 |
A |
330 |
330 |
22.66 |
8.66 |
0.75 |
0.85 |
14 |
A |
261 |
261 |
0.12 |
4.72 |
0.61 |
0.76 |
15 |
A |
190 |
190 |
0.59 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11358.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11358.4 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.