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' |
3563 |
3563 |
15.93 |
|
|
|
| 2 |
A' |
3413 |
3413 |
1.23 |
|
|
|
| 3 |
A' |
2807 |
2807 |
152.07 |
|
|
|
| 4 |
A' |
1804 |
1804 |
17.86 |
|
|
|
| 5 |
A' |
1463 |
1463 |
35.53 |
|
|
|
| 6 |
A' |
1393 |
1393 |
12.66 |
|
|
|
| 7 |
A' |
1111 |
1111 |
20.76 |
|
|
|
| 8 |
A" |
1187 |
1187 |
8.87 |
|
|
|
| 9 |
A" |
935 |
935 |
264.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8837.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8837.9 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.