Vibrational Frequencies calculated at QCISD/aug-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 |
A' |
3193 |
3073 |
0.02 |
|
|
|
2 |
A' |
1343 |
1293 |
12.66 |
|
|
|
3 |
A' |
1121 |
1079 |
163.52 |
|
|
|
4 |
A' |
643 |
619 |
18.83 |
|
|
|
5 |
A' |
369 |
355 |
0.26 |
|
|
|
6 |
A' |
176 |
169 |
0.00 |
|
|
|
7 |
A" |
1228 |
1182 |
75.16 |
|
|
|
8 |
A" |
752 |
724 |
154.74 |
|
|
|
9 |
A" |
305 |
294 |
0.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4565.6 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 4394.0 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.