Vibrational Frequencies calculated at MP3=FULL/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' |
1925 |
1810 |
369.78 |
|
|
|
| 2 |
A' |
1432 |
1347 |
309.03 |
|
|
|
| 3 |
A' |
890 |
837 |
289.84 |
|
|
|
| 4 |
A' |
803 |
755 |
2.74 |
|
|
|
| 5 |
A' |
671 |
631 |
47.38 |
|
|
|
| 6 |
A' |
419 |
394 |
0.09 |
|
|
|
| 7 |
A' |
234 |
220 |
0.19 |
|
|
|
| 8 |
A" |
782 |
735 |
18.79 |
|
|
|
| 9 |
A" |
104 |
98 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3629.7 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 3413.0 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.