Vibrational Frequencies calculated at MP3/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' |
904 |
904 |
113.61 |
|
|
|
| 2 |
A' |
626 |
626 |
16.38 |
|
|
|
| 3 |
A' |
398 |
398 |
15.78 |
|
|
|
| 4 |
A' |
210 |
210 |
7.26 |
|
|
|
| 5 |
A" |
774 |
774 |
554.73 |
|
|
|
| 6 |
A" |
501 |
501 |
2.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1706.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1706.4 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.