Vibrational Frequencies calculated at QCISD(T)/aug-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 |
2873 |
2778 |
|
|
|
|
| 2 |
A1 |
1478 |
1429 |
|
|
|
|
| 3 |
A1 |
1180 |
1141 |
|
|
|
|
| 4 |
A1 |
448 |
433 |
|
|
|
|
| 5 |
E |
2890 |
2794 |
|
|
|
|
| 5 |
E |
2890 |
2794 |
|
|
|
|
| 6 |
E |
1500 |
1451 |
|
|
|
|
| 6 |
E |
1500 |
1450 |
|
|
|
|
| 7 |
E |
1180 |
1141 |
|
|
|
|
| 7 |
E |
1179 |
1140 |
|
|
|
|
| 8 |
E |
111 |
107 |
|
|
|
|
| 8 |
E |
109 |
106 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8668.5 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 8380.7 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.