Vibrational Frequencies calculated at QCISD(T)/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 |
1758 |
1676 |
|
|
|
|
| 2 |
A1 |
1187 |
1131 |
|
|
|
|
| 3 |
A1 |
563 |
537 |
|
|
|
|
| 4 |
A1 |
327 |
311 |
|
|
|
|
| 5 |
A1 |
168 |
160 |
|
|
|
|
| 6 |
A2 |
519 |
495 |
|
|
|
|
| 7 |
A2 |
145 |
138 |
|
|
|
|
| 8 |
B1 |
346 |
329 |
|
|
|
|
| 9 |
B2 |
1234 |
1176 |
|
|
|
|
| 10 |
B2 |
958 |
913 |
|
|
|
|
| 11 |
B2 |
428 |
408 |
|
|
|
|
| 12 |
B2 |
414 |
394 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4023.1 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 3834.4 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.