Vibrational Frequencies calculated at MP3=FULL/6-31G*
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 |
3268 |
3066 |
25.50 |
|
|
|
2 |
A1 |
2300 |
2158 |
584.82 |
|
|
|
3 |
A1 |
1472 |
1381 |
12.41 |
|
|
|
4 |
A1 |
1206 |
1132 |
9.79 |
|
|
|
5 |
B1 |
618 |
580 |
92.33 |
|
|
|
6 |
B1 |
543 |
509 |
65.76 |
|
|
|
7 |
B2 |
3368 |
3160 |
5.73 |
|
|
|
8 |
B2 |
1036 |
972 |
7.40 |
|
|
|
9 |
B2 |
451 |
423 |
3.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7130.4 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 6690.5 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.