Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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 |
3069 |
2728 |
253.32 |
|
|
|
| 2 |
A1 |
1802 |
1602 |
100.68 |
|
|
|
| 3 |
A1 |
1342 |
1193 |
242.20 |
|
|
|
| 4 |
A1 |
687 |
610 |
71.20 |
|
|
|
| 5 |
E |
3150 |
2800 |
151.12 |
|
|
|
| 5 |
E |
3150 |
2800 |
151.12 |
|
|
|
| 6 |
E |
1797 |
1598 |
6.39 |
|
|
|
| 6 |
E |
1797 |
1598 |
6.39 |
|
|
|
| 7 |
E |
1305 |
1160 |
8.77 |
|
|
|
| 7 |
E |
1305 |
1160 |
8.77 |
|
|
|
| 8 |
E |
236i |
210i |
26.63 |
|
|
|
| 8 |
E |
236i |
210i |
26.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9465.5 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 8413.9 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.