Vibrational Frequencies calculated at QCISD(T)=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 |
1170 |
1122 |
|
|
|
|
| 2 |
A1 |
410 |
393 |
|
|
|
|
| 3 |
A1 |
174 |
167 |
|
|
|
|
| 4 |
B1 |
22 |
21 |
|
|
|
|
| 5 |
B2 |
747 |
716 |
|
|
|
|
| 6 |
B2 |
294 |
282 |
|
|
|
|
| 7 |
E |
958 |
919 |
|
|
|
|
| 7 |
E |
958 |
919 |
|
|
|
|
| 8 |
E |
501 |
480 |
|
|
|
|
| 8 |
E |
501 |
480 |
|
|
|
|
| 9 |
E |
97 |
93 |
|
|
|
|
| 9 |
E |
97 |
93 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2963.7 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2842.1 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.