Vibrational Frequencies calculated at QCISD/aug-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 |
3136 |
3038 |
7.07 |
|
|
|
2 |
A1 |
1454 |
1409 |
0.02 |
|
|
|
3 |
A1 |
718 |
696 |
11.45 |
|
|
|
4 |
A1 |
287 |
278 |
0.47 |
|
|
|
5 |
A2 |
1179 |
1142 |
0.00 |
|
|
|
6 |
B1 |
3219 |
3118 |
0.02 |
|
|
|
7 |
B1 |
906 |
878 |
0.89 |
|
|
|
8 |
B2 |
1289 |
1249 |
42.41 |
|
|
|
9 |
B2 |
772 |
747 |
123.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6480.2 cm
-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 6277.4 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.