Vibrational Frequencies calculated at MP2=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 |
A1 |
3218 |
3058 |
91.93 |
|
|
|
| 2 |
A1 |
1554 |
1477 |
0.42 |
|
|
|
| 3 |
A1 |
999 |
949 |
80.53 |
|
|
|
| 4 |
E |
3272 |
3110 |
5.97 |
|
|
|
| 4 |
E |
3272 |
3110 |
5.97 |
|
|
|
| 5 |
E |
1661 |
1579 |
5.96 |
|
|
|
| 5 |
E |
1661 |
1579 |
5.96 |
|
|
|
| 6 |
E |
1188 |
1129 |
21.30 |
|
|
|
| 6 |
E |
1188 |
1129 |
21.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9006.2 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 8559.5 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.