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 |
3153 |
3006 |
|
|
|
|
| 2 |
A1 |
2815 |
2683 |
|
|
|
|
| 3 |
A1 |
1471 |
1402 |
|
|
|
|
| 4 |
A1 |
1255 |
1196 |
|
|
|
|
| 5 |
B1 |
710 |
677 |
|
|
|
|
| 6 |
B1 |
552 |
526 |
|
|
|
|
| 7 |
B2 |
3238 |
3086 |
|
|
|
|
| 8 |
B2 |
910 |
868 |
|
|
|
|
| 9 |
B2 |
406 |
387 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7254.5 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 6914.2 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.