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 |
3776 |
3577 |
62.50 |
|
|
|
| 2 |
A |
3555 |
3367 |
22.94 |
|
|
|
| 3 |
A |
1658 |
1571 |
77.14 |
|
|
|
| 4 |
A |
1604 |
1519 |
133.24 |
|
|
|
| 5 |
A |
1287 |
1219 |
106.47 |
|
|
|
| 6 |
A |
1138 |
1078 |
56.76 |
|
|
|
| 7 |
A |
716 |
678 |
6.92 |
|
|
|
| 8 |
A |
644 |
610 |
1.58 |
|
|
|
| 9 |
A |
290 |
274 |
301.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7333.9 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 6945.9 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.