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' |
3950 |
3772 |
22.84 |
|
|
|
| 2 |
A' |
3156 |
3014 |
34.17 |
|
|
|
| 3 |
A' |
3030 |
2894 |
53.33 |
|
|
|
| 4 |
A' |
1541 |
1472 |
4.03 |
|
|
|
| 5 |
A' |
1524 |
1455 |
7.17 |
|
|
|
| 6 |
A' |
1422 |
1358 |
28.04 |
|
|
|
| 7 |
A' |
1125 |
1075 |
21.98 |
|
|
|
| 8 |
A' |
1101 |
1052 |
85.55 |
|
|
|
| 9 |
A" |
3085 |
2947 |
71.92 |
|
|
|
| 10 |
A" |
1521 |
1452 |
1.80 |
|
|
|
| 11 |
A" |
1202 |
1148 |
1.83 |
|
|
|
| 12 |
A" |
343 |
327 |
120.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11499.2 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 10982.9 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.