Vibrational Frequencies calculated at MP2/SDD
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3115 |
3007 |
29.14 |
153.65 |
0.13 |
0.23 |
| 2 |
A1 |
1500 |
1448 |
1.60 |
13.04 |
0.50 |
0.67 |
| 3 |
A1 |
842 |
813 |
4.37 |
17.87 |
0.28 |
0.44 |
| 4 |
B1 |
998 |
964 |
107.48 |
0.72 |
0.75 |
0.86 |
| 5 |
B2 |
3237 |
3124 |
18.22 |
81.87 |
0.75 |
0.86 |
| 6 |
B2 |
988 |
954 |
13.47 |
5.87 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5340.0 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 5154.7 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.