Vibrational Frequencies calculated at MP3/aug-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' |
1230 |
1230 |
94.23 |
|
|
|
2 |
A' |
683 |
683 |
171.35 |
|
|
|
3 |
A' |
600 |
600 |
73.92 |
|
|
|
4 |
A' |
449 |
449 |
0.88 |
|
|
|
5 |
A" |
1387 |
1387 |
295.99 |
|
|
|
6 |
A" |
397 |
397 |
10.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2372.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2372.5 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.