Vibrational Frequencies calculated at MP3=FULL/aug-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' |
3899 |
3899 |
45.12 |
|
|
|
2 |
A' |
3489 |
3489 |
1.49 |
|
|
|
3 |
A' |
1672 |
1672 |
14.09 |
|
|
|
4 |
A' |
1427 |
1427 |
28.62 |
|
|
|
5 |
A' |
1168 |
1168 |
122.30 |
|
|
|
6 |
A' |
968 |
968 |
10.58 |
|
|
|
7 |
A" |
3575 |
3575 |
1.87 |
|
|
|
8 |
A" |
1353 |
1353 |
0.24 |
|
|
|
9 |
A" |
417 |
417 |
169.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8983.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8983.0 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.