Vibrational Frequencies calculated at MP3=FULL/3-21G
| 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' |
3558 |
3558 |
15.45 |
|
|
|
| 2 |
A' |
3265 |
3265 |
8.01 |
|
|
|
| 3 |
A' |
3162 |
3162 |
1.52 |
|
|
|
| 4 |
A' |
1673 |
1673 |
3.37 |
|
|
|
| 5 |
A' |
1505 |
1505 |
6.17 |
|
|
|
| 6 |
A' |
1347 |
1347 |
74.50 |
|
|
|
| 7 |
A' |
1213 |
1213 |
7.84 |
|
|
|
| 8 |
A' |
886 |
886 |
43.08 |
|
|
|
| 9 |
A' |
507 |
507 |
10.70 |
|
|
|
| 10 |
A" |
1014 |
1014 |
48.92 |
|
|
|
| 11 |
A" |
801 |
801 |
0.37 |
|
|
|
| 12 |
A" |
355 |
355 |
172.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9642.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9642.7 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.