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 |
3674 |
3674 |
31.53 |
|
|
|
| 2 |
A1 |
2618 |
2618 |
100.89 |
|
|
|
| 3 |
A1 |
1673 |
1673 |
83.17 |
|
|
|
| 4 |
A1 |
1388 |
1388 |
68.14 |
|
|
|
| 5 |
A1 |
1177 |
1177 |
1.00 |
|
|
|
| 6 |
A2 |
868 |
868 |
0.00 |
|
|
|
| 7 |
B1 |
1037 |
1037 |
30.49 |
|
|
|
| 8 |
B1 |
616 |
616 |
190.15 |
|
|
|
| 9 |
B2 |
3772 |
3772 |
33.55 |
|
|
|
| 10 |
B2 |
2697 |
2697 |
167.42 |
|
|
|
| 11 |
B2 |
1158 |
1158 |
37.74 |
|
|
|
| 12 |
B2 |
751 |
751 |
0.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10713.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10713.5 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.