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' |
3922 |
3742 |
34.83 |
|
|
|
2 |
A' |
3484 |
3324 |
1.87 |
|
|
|
3 |
A' |
1688 |
1611 |
15.12 |
|
|
|
4 |
A' |
1446 |
1379 |
29.03 |
|
|
|
5 |
A' |
1189 |
1135 |
126.15 |
|
|
|
6 |
A' |
987 |
942 |
10.47 |
|
|
|
7 |
A" |
3563 |
3400 |
0.26 |
|
|
|
8 |
A" |
1354 |
1292 |
0.07 |
|
|
|
9 |
A" |
430 |
410 |
188.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9031.1 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 8616.6 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.