Vibrational Frequencies calculated at CISD/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' |
3273 |
3017 |
7.06 |
|
|
|
2 |
A' |
1390 |
1281 |
94.11 |
|
|
|
3 |
A' |
1200 |
1106 |
277.49 |
|
|
|
4 |
A' |
771 |
711 |
114.05 |
|
|
|
5 |
A' |
618 |
569 |
5.89 |
|
|
|
6 |
A' |
349 |
322 |
0.15 |
|
|
|
7 |
A" |
1459 |
1345 |
14.34 |
|
|
|
8 |
A" |
1238 |
1142 |
210.61 |
|
|
|
9 |
A" |
335 |
309 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5316.8 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 4901.1 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.