Vibrational Frequencies calculated at MP2/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 |
A1 |
3494 |
3328 |
2.29 |
|
|
|
| 2 |
A1 |
2452 |
2335 |
1804.46 |
|
|
|
| 3 |
A1 |
1166 |
1111 |
84.71 |
|
|
|
| 4 |
A1 |
200 |
191 |
25.45 |
|
|
|
| 5 |
E |
3641 |
3468 |
13.24 |
|
|
|
| 5 |
E |
3641 |
3468 |
13.24 |
|
|
|
| 6 |
E |
1670 |
1590 |
15.53 |
|
|
|
| 6 |
E |
1670 |
1590 |
15.53 |
|
|
|
| 7 |
E |
818 |
779 |
62.50 |
|
|
|
| 7 |
E |
818 |
779 |
62.50 |
|
|
|
| 8 |
E |
234 |
223 |
20.86 |
|
|
|
| 8 |
E |
234 |
223 |
20.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10018.8 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 9542.9 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.