Vibrational Frequencies calculated at MP2=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 |
A' |
3336 |
3170 |
1.07 |
|
|
|
2 |
A' |
3176 |
3018 |
1.52 |
|
|
|
3 |
A' |
1532 |
1455 |
6.05 |
|
|
|
4 |
A' |
1377 |
1308 |
25.91 |
|
|
|
5 |
A' |
1242 |
1180 |
10.58 |
|
|
|
6 |
A' |
589 |
560 |
111.23 |
|
|
|
7 |
A' |
409 |
388 |
45.82 |
|
|
|
8 |
A" |
1040 |
988 |
40.60 |
|
|
|
9 |
A" |
670 |
636 |
0.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6684.9 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 6351.3 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.