Vibrational Frequencies calculated at QCISD/6-311G**
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' |
3318 |
3166 |
0.12 |
|
|
|
2 |
A' |
3162 |
3017 |
0.99 |
|
|
|
3 |
A' |
1514 |
1444 |
17.97 |
|
|
|
4 |
A' |
1383 |
1319 |
15.39 |
|
|
|
5 |
A' |
1240 |
1183 |
23.12 |
|
|
|
6 |
A' |
1002 |
956 |
9.48 |
|
|
|
7 |
A' |
539 |
514 |
3.23 |
|
|
|
8 |
A" |
867 |
827 |
32.57 |
|
|
|
9 |
A" |
621 |
593 |
2.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6822.4 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 6509.3 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.