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' |
3325 |
3176 |
0.31 |
|
|
|
| 2 |
A' |
3169 |
3027 |
6.66 |
|
|
|
| 3 |
A' |
1585 |
1514 |
51.89 |
|
|
|
| 4 |
A' |
1437 |
1372 |
27.68 |
|
|
|
| 5 |
A' |
1265 |
1209 |
28.86 |
|
|
|
| 6 |
A' |
814 |
778 |
330.74 |
|
|
|
| 7 |
A' |
540 |
516 |
11.49 |
|
|
|
| 8 |
A" |
974 |
930 |
34.62 |
|
|
|
| 9 |
A" |
713 |
681 |
1.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6911.0 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 6600.7 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.