Vibrational Frequencies calculated at MP2/6-31G**
| 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' |
3259 |
3052 |
5.37 |
|
|
|
| 2 |
A' |
3234 |
3029 |
2.19 |
|
|
|
| 3 |
A' |
2071 |
1940 |
324.42 |
|
|
|
| 4 |
A' |
1531 |
1434 |
1.57 |
|
|
|
| 5 |
A' |
1231 |
1153 |
11.84 |
|
|
|
| 6 |
A' |
805 |
754 |
538.35 |
|
|
|
| 7 |
A' |
601 |
563 |
115.43 |
|
|
|
| 8 |
A' |
497 |
465 |
40.90 |
|
|
|
| 9 |
A" |
3386 |
3171 |
1.79 |
|
|
|
| 10 |
A" |
1162 |
1088 |
6.19 |
|
|
|
| 11 |
A" |
983 |
920 |
8.14 |
|
|
|
| 12 |
A" |
381 |
357 |
3.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9570.1 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 8962.4 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.