Vibrational Frequencies calculated at CCSD=FULL/6-311+G(3df,2p)
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' |
3655 |
3655 |
31.74 |
|
|
|
2 |
A' |
3518 |
3518 |
0.03 |
|
|
|
3 |
A' |
2968 |
2968 |
91.45 |
|
|
|
4 |
A' |
1718 |
1718 |
26.91 |
|
|
|
5 |
A' |
1457 |
1457 |
20.41 |
|
|
|
6 |
A' |
1418 |
1418 |
17.53 |
|
|
|
7 |
A' |
1085 |
1085 |
18.87 |
|
|
|
8 |
A" |
1163 |
1163 |
10.66 |
|
|
|
9 |
A" |
807 |
807 |
155.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8894.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8894.7 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.