Vibrational Frequencies calculated at MP3=FULL/daug-cc-pVTZ
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' |
3670 |
3670 |
33.54 |
|
|
|
2 |
A' |
3556 |
3556 |
0.22 |
|
|
|
3 |
A' |
2990 |
2990 |
90.30 |
|
|
|
4 |
A' |
1731 |
1731 |
31.01 |
|
|
|
5 |
A' |
1484 |
1484 |
20.23 |
|
|
|
6 |
A' |
1424 |
1424 |
17.13 |
|
|
|
7 |
A' |
1090 |
1090 |
18.13 |
|
|
|
8 |
A" |
1182 |
1182 |
10.59 |
|
|
|
9 |
A" |
841 |
841 |
153.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8983.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8983.6 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.