Vibrational Frequencies calculated at MP2/6-311+G(3df,2pd)
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 |
3961 |
3763 |
117.48 |
|
|
|
2 |
A |
3768 |
3579 |
213.86 |
|
|
|
3 |
A |
3093 |
2938 |
49.09 |
|
|
|
4 |
A |
2998 |
2848 |
53.93 |
|
|
|
5 |
A |
1757 |
1670 |
50.51 |
|
|
|
6 |
A |
1649 |
1567 |
85.72 |
|
|
|
7 |
A |
1546 |
1469 |
22.48 |
|
|
|
8 |
A |
1284 |
1220 |
8.11 |
|
|
|
9 |
A |
1212 |
1152 |
6.72 |
|
|
|
10 |
A |
532 |
506 |
83.37 |
|
|
|
11 |
A |
372 |
354 |
114.33 |
|
|
|
12 |
A |
192 |
182 |
31.96 |
|
|
|
13 |
A |
181 |
172 |
0.36 |
|
|
|
14 |
A |
106 |
101 |
43.69 |
|
|
|
15 |
A |
66 |
63 |
144.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11358.8 cm
-1
Scaled (by 0.95) Zero Point Vibrational Energy (zpe) 10790.9 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.