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 |
A1 |
3546 |
3546 |
0.54 |
|
|
|
| 2 |
A1 |
2573 |
2573 |
1366.47 |
|
|
|
| 3 |
A1 |
1138 |
1138 |
135.46 |
|
|
|
| 4 |
A1 |
172 |
172 |
17.18 |
|
|
|
| 5 |
E |
3671 |
3671 |
14.42 |
|
|
|
| 5 |
E |
3671 |
3671 |
14.42 |
|
|
|
| 6 |
E |
1692 |
1692 |
20.14 |
|
|
|
| 6 |
E |
1692 |
1692 |
20.14 |
|
|
|
| 7 |
E |
719 |
719 |
43.51 |
|
|
|
| 7 |
E |
719 |
719 |
43.51 |
|
|
|
| 8 |
E |
213 |
213 |
20.35 |
|
|
|
| 8 |
E |
213 |
213 |
20.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10008.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10008.8 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.