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 |
A1 |
3179 |
3179 |
16.95 |
|
|
|
2 |
A1 |
1840 |
1840 |
220.23 |
|
|
|
3 |
A1 |
1484 |
1484 |
0.55 |
|
|
|
4 |
A1 |
811 |
811 |
11.88 |
|
|
|
5 |
B1 |
855 |
855 |
96.03 |
|
|
|
6 |
B1 |
409 |
409 |
4.10 |
|
|
|
7 |
B2 |
3253 |
3253 |
0.91 |
|
|
|
8 |
B2 |
1025 |
1025 |
0.00 |
|
|
|
9 |
B2 |
348 |
348 |
4.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6601.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6601.3 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.