Vibrational Frequencies calculated at MP3=FULL/cc-pV(T+d)Z
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' |
3288 |
3288 |
0.34 |
|
|
|
2 |
A' |
3214 |
3214 |
3.01 |
|
|
|
3 |
A' |
2413 |
2413 |
88.39 |
|
|
|
4 |
A' |
1489 |
1489 |
2.74 |
|
|
|
5 |
A' |
1061 |
1061 |
25.62 |
|
|
|
6 |
A' |
1031 |
1031 |
2.31 |
|
|
|
7 |
A' |
758 |
758 |
0.85 |
|
|
|
8 |
A" |
942 |
942 |
45.01 |
|
|
|
9 |
A" |
880 |
880 |
24.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7538.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7538.1 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.