Vibrational Frequencies calculated at MP3=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' |
1924 |
1792 |
496.81 |
|
|
|
| 2 |
A' |
1420 |
1323 |
214.17 |
|
|
|
| 3 |
A' |
1040 |
969 |
9.52 |
|
|
|
| 4 |
A' |
867 |
808 |
185.60 |
|
|
|
| 5 |
A' |
700 |
652 |
1.01 |
|
|
|
| 6 |
A' |
527 |
491 |
11.97 |
|
|
|
| 7 |
A' |
333 |
310 |
2.01 |
|
|
|
| 8 |
A" |
745 |
694 |
12.42 |
|
|
|
| 9 |
A" |
134 |
125 |
0.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3844.7 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3581.7 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.