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 |
4131 |
4131 |
65.36 |
49.02 |
0.31 |
0.48 |
| 2 |
A |
3923 |
3923 |
24.74 |
53.28 |
0.75 |
0.86 |
| 3 |
A |
3815 |
3815 |
27.40 |
99.32 |
0.14 |
0.24 |
| 4 |
A |
3416 |
3416 |
16.66 |
52.06 |
0.73 |
0.85 |
| 5 |
A |
3332 |
3332 |
0.88 |
83.06 |
0.15 |
0.25 |
| 6 |
A |
1887 |
1887 |
442.36 |
18.79 |
0.17 |
0.29 |
| 7 |
A |
1821 |
1821 |
87.12 |
4.25 |
0.67 |
0.80 |
| 8 |
A |
1588 |
1588 |
12.71 |
5.68 |
0.61 |
0.76 |
| 9 |
A |
1556 |
1556 |
73.26 |
1.05 |
0.63 |
0.78 |
| 10 |
A |
1345 |
1345 |
135.47 |
12.79 |
0.52 |
0.68 |
| 11 |
A |
1236 |
1236 |
67.16 |
4.04 |
0.53 |
0.69 |
| 12 |
A |
1066 |
1066 |
4.23 |
1.57 |
0.59 |
0.74 |
| 13 |
A |
1008 |
1008 |
34.06 |
14.77 |
0.15 |
0.26 |
| 14 |
A |
823 |
823 |
245.93 |
8.47 |
0.65 |
0.79 |
| 15 |
A |
765 |
765 |
41.58 |
2.26 |
0.21 |
0.35 |
| 16 |
A |
750 |
750 |
7.79 |
7.37 |
0.71 |
0.83 |
| 17 |
A |
629 |
629 |
246.79 |
1.91 |
0.55 |
0.71 |
| 18 |
A |
553 |
553 |
16.37 |
1.31 |
0.58 |
0.73 |
| 19 |
A |
492 |
492 |
25.20 |
2.00 |
0.71 |
0.83 |
| 20 |
A |
445 |
445 |
111.22 |
1.54 |
0.72 |
0.84 |
| 21 |
A |
261 |
261 |
60.83 |
1.15 |
0.64 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 17420.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17420.5 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.