Vibrational Frequencies calculated at CID/6-311+G(3df,2p)
| 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' |
3728 |
3445 |
36.21 |
|
|
|
| 2 |
A' |
3600 |
3326 |
1.04 |
|
|
|
| 3 |
A' |
3029 |
2799 |
87.96 |
|
|
|
| 4 |
A' |
1750 |
1617 |
34.29 |
|
|
|
| 5 |
A' |
1484 |
1371 |
24.82 |
|
|
|
| 6 |
A' |
1443 |
1334 |
18.47 |
|
|
|
| 7 |
A' |
1105 |
1021 |
18.72 |
|
|
|
| 8 |
A" |
1185 |
1095 |
10.48 |
|
|
|
| 9 |
A" |
822 |
759 |
163.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9073.2 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 8383.6 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.