Vibrational Frequencies calculated at MP2/6-31+G**
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 |
3981 |
3744 |
126.49 |
|
|
|
2 |
A |
3785 |
3560 |
149.14 |
|
|
|
3 |
A |
3168 |
2980 |
55.57 |
|
|
|
4 |
A |
3067 |
2885 |
49.40 |
|
|
|
5 |
A |
1749 |
1645 |
47.30 |
|
|
|
6 |
A |
1641 |
1544 |
111.40 |
|
|
|
7 |
A |
1565 |
1472 |
22.47 |
|
|
|
8 |
A |
1293 |
1216 |
6.58 |
|
|
|
9 |
A |
1220 |
1148 |
7.02 |
|
|
|
10 |
A |
509 |
478 |
135.58 |
|
|
|
11 |
A |
360 |
339 |
142.93 |
|
|
|
12 |
A |
189 |
178 |
30.07 |
|
|
|
13 |
A |
168 |
158 |
1.79 |
|
|
|
14 |
A |
102 |
96 |
53.70 |
|
|
|
15 |
A |
51 |
48 |
188.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11423.5 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 10745.0 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.