Vibrational Frequencies calculated at QCISD/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 |
2886 |
2769 |
314.16 |
|
|
|
| 2 |
A1 |
1500 |
1439 |
126.90 |
|
|
|
| 3 |
A1 |
1227 |
1177 |
283.20 |
|
|
|
| 4 |
A1 |
487 |
468 |
32.00 |
|
|
|
| 5 |
E |
2907 |
2789 |
176.20 |
|
|
|
| 5 |
E |
2907 |
2789 |
176.19 |
|
|
|
| 6 |
E |
1492 |
1431 |
3.99 |
|
|
|
| 6 |
E |
1492 |
1431 |
4.00 |
|
|
|
| 7 |
E |
1193 |
1145 |
0.46 |
|
|
|
| 7 |
E |
1193 |
1145 |
0.46 |
|
|
|
| 8 |
E |
132 |
126 |
34.97 |
|
|
|
| 8 |
E |
132 |
126 |
34.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8773.2 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 8417.1 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.