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 |
1957 |
1957 |
275.41 |
|
|
|
2 |
A1 |
1163 |
1163 |
167.01 |
|
|
|
3 |
A1 |
808 |
808 |
106.36 |
|
|
|
4 |
A1 |
714 |
714 |
88.98 |
|
|
|
5 |
B1 |
732 |
732 |
57.90 |
|
|
|
6 |
B1 |
290 |
290 |
86.71 |
|
|
|
7 |
B2 |
1210 |
1210 |
268.15 |
|
|
|
8 |
B2 |
713 |
713 |
75.63 |
|
|
|
9 |
B2 |
552 |
552 |
5.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4069.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4069.0 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.