Vibrational Frequencies calculated at QCISD(T)/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 |
A1 |
3827 |
3630 |
|
|
|
|
| 2 |
A1 |
1855 |
1759 |
|
|
|
|
| 3 |
A1 |
1307 |
1240 |
|
|
|
|
| 4 |
A1 |
980 |
929 |
|
|
|
|
| 5 |
A1 |
545 |
517 |
|
|
|
|
| 6 |
A2 |
528 |
501 |
|
|
|
|
| 7 |
B1 |
804 |
763 |
|
|
|
|
| 8 |
B1 |
600 |
570 |
|
|
|
|
| 9 |
B2 |
3824 |
3627 |
|
|
|
|
| 10 |
B2 |
1490 |
1413 |
|
|
|
|
| 11 |
B2 |
1176 |
1116 |
|
|
|
|
| 12 |
B2 |
601 |
570 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8768.1 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 8317.4 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.