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 |
Σg |
2224 |
2092 |
0.00 |
139.50 |
0.40 |
0.57 |
| 2 |
Σg |
773 |
727 |
0.00 |
83.62 |
0.24 |
0.39 |
| 3 |
Σu |
2457 |
2311 |
2866.45 |
0.00 |
0.00 |
0.00 |
| 4 |
Σu |
1599 |
1504 |
116.91 |
0.00 |
0.00 |
0.00 |
| 5 |
Πg |
567 |
534 |
0.00 |
0.29 |
0.75 |
0.86 |
| 5 |
Πg |
567 |
534 |
0.00 |
0.29 |
0.75 |
0.86 |
| 6 |
Πu |
583 |
548 |
48.17 |
0.00 |
0.00 |
0.00 |
| 6 |
Πu |
583 |
548 |
48.17 |
0.00 |
0.00 |
0.00 |
| 7 |
Πu |
135 |
127 |
0.01 |
0.00 |
0.00 |
0.00 |
| 7 |
Πu |
135 |
127 |
0.01 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 4811.4 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 4525.6 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.