Vibrational Frequencies calculated at MP2=FULL/6-31G
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 |
3224 |
3063 |
6.97 |
50.02 |
0.75 |
0.86 |
2 |
A |
3206 |
3046 |
3.97 |
82.01 |
0.74 |
0.85 |
3 |
A |
3098 |
2943 |
13.47 |
115.79 |
0.03 |
0.05 |
4 |
A |
2494 |
2370 |
37.60 |
168.71 |
0.37 |
0.54 |
5 |
A |
1545 |
1468 |
11.41 |
16.50 |
0.68 |
0.81 |
6 |
A |
1525 |
1449 |
11.20 |
24.51 |
0.75 |
0.86 |
7 |
A |
1429 |
1357 |
5.24 |
3.00 |
0.41 |
0.58 |
8 |
A |
1020 |
969 |
4.68 |
10.16 |
0.74 |
0.85 |
9 |
A |
1017 |
966 |
9.35 |
7.52 |
0.69 |
0.82 |
10 |
A |
800 |
761 |
4.24 |
29.38 |
0.72 |
0.84 |
11 |
A |
660 |
627 |
0.82 |
19.21 |
0.38 |
0.55 |
12 |
A |
418 |
397 |
0.38 |
23.01 |
0.26 |
0.42 |
13 |
A |
244 |
232 |
28.59 |
22.86 |
0.74 |
0.85 |
14 |
A |
208 |
198 |
0.73 |
6.63 |
0.65 |
0.79 |
15 |
A |
154 |
146 |
0.90 |
0.19 |
0.73 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 10521.0 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 9996.0 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.