Vibrational Frequencies calculated at CCD/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' |
3948 |
3770 |
37.39 |
|
|
|
2 |
A' |
3503 |
3346 |
1.37 |
|
|
|
3 |
A' |
1697 |
1621 |
15.36 |
|
|
|
4 |
A' |
1454 |
1389 |
30.74 |
|
|
|
5 |
A' |
1193 |
1139 |
129.06 |
|
|
|
6 |
A' |
1015 |
969 |
10.46 |
|
|
|
7 |
A" |
3583 |
3423 |
0.10 |
|
|
|
8 |
A" |
1363 |
1302 |
0.10 |
|
|
|
9 |
A" |
432 |
412 |
190.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9094.1 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8685.8 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.