Vibrational Frequencies calculated at MP3/Def2TZVPP
| 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' |
3523 |
3523 |
0.55 |
|
|
|
| 2 |
A' |
3202 |
3202 |
25.48 |
|
|
|
| 3 |
A' |
3103 |
3103 |
32.51 |
|
|
|
| 4 |
A' |
1739 |
1739 |
14.41 |
|
|
|
| 5 |
A' |
1518 |
1518 |
6.02 |
|
|
|
| 6 |
A' |
1404 |
1404 |
38.96 |
|
|
|
| 7 |
A' |
1090 |
1090 |
35.71 |
|
|
|
| 8 |
A" |
1185 |
1185 |
43.08 |
|
|
|
| 9 |
A" |
1109 |
1109 |
17.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8936.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8936.9 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.