Vibrational Frequencies calculated at CID/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 |
3856 |
3583 |
53.50 |
|
|
|
| 2 |
A |
3666 |
3406 |
23.29 |
|
|
|
| 3 |
A |
1777 |
1651 |
138.96 |
|
|
|
| 4 |
A |
1717 |
1595 |
125.50 |
|
|
|
| 5 |
A |
1339 |
1244 |
109.73 |
|
|
|
| 6 |
A |
1189 |
1105 |
88.54 |
|
|
|
| 7 |
A |
721 |
670 |
11.61 |
|
|
|
| 8 |
A |
660 |
613 |
6.75 |
|
|
|
| 9 |
A |
393 |
365 |
352.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7658.9 cm
-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 7115.9 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.