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' |
3658 |
3494 |
17.81 |
|
|
|
| 2 |
A' |
3517 |
3359 |
0.28 |
|
|
|
| 3 |
A' |
2925 |
2794 |
129.10 |
|
|
|
| 4 |
A' |
1781 |
1701 |
25.77 |
|
|
|
| 5 |
A' |
1470 |
1404 |
19.36 |
|
|
|
| 6 |
A' |
1448 |
1383 |
22.60 |
|
|
|
| 7 |
A' |
1108 |
1059 |
18.94 |
|
|
|
| 8 |
A" |
1180 |
1127 |
14.13 |
|
|
|
| 9 |
A" |
821 |
784 |
203.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8954.7 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8552.6 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.