Vibrational Frequencies calculated at CCSD=FULL/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 |
3241 |
3241 |
79.60 |
|
|
|
2 |
A1 |
1549 |
1549 |
0.71 |
|
|
|
3 |
A1 |
930 |
930 |
40.51 |
|
|
|
4 |
E |
3275 |
3275 |
6.58 |
|
|
|
4 |
E |
3275 |
3275 |
6.58 |
|
|
|
5 |
E |
1666 |
1666 |
6.63 |
|
|
|
5 |
E |
1666 |
1666 |
6.63 |
|
|
|
6 |
E |
1163 |
1163 |
20.74 |
|
|
|
6 |
E |
1163 |
1163 |
20.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8964.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8964.4 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.