Vibrational Frequencies calculated at MP2=FULL/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' |
2015 |
1908 |
220.42 |
|
|
|
| 2 |
A' |
1354 |
1282 |
190.20 |
|
|
|
| 3 |
A' |
947 |
897 |
8.65 |
|
|
|
| 4 |
A' |
802 |
760 |
169.62 |
|
|
|
| 5 |
A' |
624 |
591 |
21.44 |
|
|
|
| 6 |
A' |
412 |
390 |
73.15 |
|
|
|
| 7 |
A' |
296 |
280 |
1.87 |
|
|
|
| 8 |
A" |
710 |
673 |
9.49 |
|
|
|
| 9 |
A" |
150 |
142 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3655.2 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 3461.9 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.