Vibrational Frequencies calculated at MP2=FULL/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 |
A' |
3336 |
3133 |
4.08 |
|
|
|
| 2 |
A' |
3314 |
3112 |
9.40 |
|
|
|
| 3 |
A' |
1729 |
1624 |
56.79 |
|
|
|
| 4 |
A' |
1391 |
1306 |
24.48 |
|
|
|
| 5 |
A' |
1280 |
1202 |
23.12 |
|
|
|
| 6 |
A' |
1086 |
1020 |
103.23 |
|
|
|
| 7 |
A' |
838 |
787 |
19.12 |
|
|
|
| 8 |
A' |
669 |
629 |
18.76 |
|
|
|
| 9 |
A' |
200 |
188 |
1.69 |
|
|
|
| 10 |
A" |
875 |
821 |
0.02 |
|
|
|
| 11 |
A" |
762 |
716 |
53.66 |
|
|
|
| 12 |
A" |
450 |
423 |
8.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7964.8 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 7480.6 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.