Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
| 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 |
3309 |
3141 |
63.20 |
|
|
|
| 2 |
A1 |
1546 |
1468 |
6.79 |
|
|
|
| 3 |
A1 |
1040 |
988 |
63.76 |
|
|
|
| 4 |
E |
3368 |
3198 |
0.68 |
|
|
|
| 4 |
E |
3368 |
3198 |
0.68 |
|
|
|
| 5 |
E |
1682 |
1597 |
13.20 |
|
|
|
| 5 |
E |
1682 |
1597 |
13.20 |
|
|
|
| 6 |
E |
1178 |
1118 |
17.57 |
|
|
|
| 6 |
E |
1178 |
1118 |
17.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9175.2 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8710.9 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.