Vibrational Frequencies calculated at MP2/6-311G*
| 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 |
3664 |
77.93 |
|
|
|
| 2 |
A' |
3303 |
3139 |
3.73 |
|
|
|
| 3 |
A' |
3159 |
3002 |
4.06 |
|
|
|
| 4 |
A' |
1688 |
1604 |
1.92 |
|
|
|
| 5 |
A' |
1482 |
1408 |
27.43 |
|
|
|
| 6 |
A' |
1379 |
1311 |
81.98 |
|
|
|
| 7 |
A' |
1207 |
1147 |
8.81 |
|
|
|
| 8 |
A' |
956 |
909 |
98.98 |
|
|
|
| 9 |
A' |
540 |
513 |
7.42 |
|
|
|
| 10 |
A" |
952 |
905 |
42.47 |
|
|
|
| 11 |
A" |
810 |
770 |
7.73 |
|
|
|
| 12 |
A" |
430 |
409 |
164.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9881.0 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 9389.9 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.