Vibrational Frequencies calculated at QCISD/aug-cc-pV(T+d)Z
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 |
2424 |
2424 |
30.79 |
|
|
|
2 |
A1 |
1026 |
1026 |
22.43 |
|
|
|
3 |
E |
2429 |
2429 |
58.66 |
|
|
|
3 |
E |
2429 |
2429 |
58.66 |
|
|
|
4 |
E |
1155 |
1155 |
13.58 |
|
|
|
4 |
E |
1155 |
1155 |
13.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5309.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5309.1 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.