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' |
3722 |
3458 |
19.93 |
|
|
|
| 2 |
A' |
3586 |
3331 |
0.08 |
|
|
|
| 3 |
A' |
2996 |
2783 |
124.95 |
|
|
|
| 4 |
A' |
1805 |
1677 |
27.93 |
|
|
|
| 5 |
A' |
1488 |
1383 |
20.02 |
|
|
|
| 6 |
A' |
1468 |
1364 |
23.91 |
|
|
|
| 7 |
A' |
1123 |
1044 |
19.75 |
|
|
|
| 8 |
A" |
1196 |
1111 |
13.77 |
|
|
|
| 9 |
A" |
829 |
770 |
209.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9106.1 cm
-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 8460.5 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.