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' |
3346 |
3169 |
0.27 |
|
|
|
| 2 |
A' |
3231 |
3060 |
4.47 |
|
|
|
| 3 |
A' |
1722 |
1631 |
145.90 |
|
|
|
| 4 |
A' |
1437 |
1361 |
3.70 |
|
|
|
| 5 |
A' |
1235 |
1170 |
208.28 |
|
|
|
| 6 |
A' |
982 |
930 |
36.70 |
|
|
|
| 7 |
A' |
719 |
681 |
43.65 |
|
|
|
| 8 |
A' |
442 |
419 |
1.92 |
|
|
|
| 9 |
A' |
382 |
362 |
0.03 |
|
|
|
| 10 |
A" |
829 |
785 |
78.75 |
|
|
|
| 11 |
A" |
737 |
698 |
0.14 |
|
|
|
| 12 |
A" |
534 |
505 |
0.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7797.4 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 7384.9 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.