Vibrational Frequencies calculated at QCISD(T)/TZVP
| 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 |
2873 |
2768 |
|
|
|
|
| 2 |
A1 |
1517 |
1461 |
|
|
|
|
| 3 |
A1 |
1195 |
1151 |
|
|
|
|
| 4 |
A1 |
455 |
438 |
|
|
|
|
| 5 |
E |
2886 |
2779 |
|
|
|
|
| 5 |
E |
2885 |
2779 |
|
|
|
|
| 6 |
E |
1496 |
1441 |
|
|
|
|
| 6 |
E |
1495 |
1440 |
|
|
|
|
| 7 |
E |
1198 |
1154 |
|
|
|
|
| 7 |
E |
1198 |
1154 |
|
|
|
|
| 8 |
E |
108 |
104 |
|
|
|
|
| 8 |
E |
108 |
104 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8706.6 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 8386.1 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.