Vibrational Frequencies calculated at CCSD=FULL/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 |
A' |
3620 |
3620 |
27.29 |
|
|
|
2 |
A' |
3474 |
3474 |
0.21 |
|
|
|
3 |
A' |
2934 |
2934 |
111.84 |
|
|
|
4 |
A' |
1708 |
1708 |
25.55 |
|
|
|
5 |
A' |
1428 |
1428 |
23.92 |
|
|
|
6 |
A' |
1401 |
1401 |
15.33 |
|
|
|
7 |
A' |
1075 |
1075 |
17.46 |
|
|
|
8 |
A" |
1143 |
1143 |
11.59 |
|
|
|
9 |
A" |
787 |
787 |
155.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8784.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8784.2 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.