Vibrational Frequencies calculated at MP3/cc-pVDZ
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' |
3242 |
3073 |
0.03 |
|
|
|
2 |
A' |
1223 |
1159 |
37.77 |
|
|
|
3 |
A' |
761 |
722 |
109.16 |
|
|
|
4 |
A' |
618 |
586 |
14.25 |
|
|
|
5 |
A' |
338 |
320 |
0.26 |
|
|
|
6 |
A' |
228 |
216 |
0.05 |
|
|
|
7 |
A" |
1260 |
1194 |
21.65 |
|
|
|
8 |
A" |
809 |
767 |
123.74 |
|
|
|
9 |
A" |
222 |
210 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4350.3 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 4123.7 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.