Vibrational Frequencies calculated at QCISD/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 |
3639 |
3639 |
29.50 |
|
|
|
| 2 |
A1 |
2598 |
2598 |
98.11 |
|
|
|
| 3 |
A1 |
1667 |
1667 |
74.94 |
|
|
|
| 4 |
A1 |
1375 |
1375 |
63.98 |
|
|
|
| 5 |
A1 |
1169 |
1169 |
0.83 |
|
|
|
| 6 |
A2 |
861 |
861 |
0.00 |
|
|
|
| 7 |
B1 |
1027 |
1027 |
28.54 |
|
|
|
| 8 |
B1 |
606 |
606 |
186.46 |
|
|
|
| 9 |
B2 |
3739 |
3739 |
29.79 |
|
|
|
| 10 |
B2 |
2676 |
2676 |
167.34 |
|
|
|
| 11 |
B2 |
1152 |
1152 |
36.52 |
|
|
|
| 12 |
B2 |
748 |
748 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10627.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10627.7 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.