Vibrational Frequencies calculated at QCISD(T)/aug-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 |
3437 |
3361 |
0.00 |
|
|
|
| 2 |
A1 |
2405 |
2352 |
0.00 |
|
|
|
| 3 |
A1 |
1139 |
1114 |
0.00 |
|
|
|
| 4 |
A1 |
181 |
177 |
0.00 |
|
|
|
| 5 |
E |
3575 |
3496 |
0.00 |
|
|
|
| 5 |
E |
3575 |
3496 |
0.00 |
|
|
|
| 6 |
E |
1645 |
1609 |
0.00 |
|
|
|
| 6 |
E |
1645 |
1608 |
0.00 |
|
|
|
| 7 |
E |
752 |
736 |
0.00 |
|
|
|
| 7 |
E |
752 |
736 |
0.00 |
|
|
|
| 8 |
E |
220 |
215 |
0.00 |
|
|
|
| 8 |
E |
220 |
215 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9772.9 cm
-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 9555.9 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.